× Home About Simple Search Query Builder Structure Search Browse Similarity with FDA Approved Small Molecule Drugs Similarity with COCONUT compounds Similarity with ZINC Lead-like compounds Priority Inhibitors Cluster Visualization Submission Useful Resources Downloads Contact Us
logo
☰
                  
Record - 1 of 13   [TOP]
Compound IDNVIC0019
Compound Structure
DOWNLOAD:
Inhibitor3229-0951
SMILESOC1=CC=C(C=NNC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)C=C1
PubChem ID 136774454
Drug Bank ID\N
ChemSpider ID11683895
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)391.40
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bonds7
LogP4.02
Topological Polar Surface Area (Å)107.46
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 2 of 13   [TOP]
Compound IDNVIC0020
Compound Structure
DOWNLOAD:
Inhibitor1593-0009
SMILESCOC1=C(C=CC(=C1)C=NNC2=CC(=NC(=N2)N3CCOCC3)N4CCOCC4)O
PubChem ID 136919850
Drug Bank ID\N
ChemSpider ID17741464
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)414.50
H-bond Acceptor7
H-bond Donor2
No. of Rotatable Bonds6
LogP1.99
Topological Polar Surface Area (Å)104.57
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 3 of 13   [TOP]
Compound IDNVIC0021
Compound Structure
DOWNLOAD:
Inhibitor9290-0114
SMILESCOC1=C(C=C(C=C1)C=C2C(=O)NC(=N)S2)O
PubChem ID 137836152
Drug Bank ID\N
ChemSpider ID4689986
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)250.30
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bonds2
LogP1.19
Topological Polar Surface Area (Å)107.71
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 4 of 13   [TOP]
Compound IDNVIC0033
Compound Structure
DOWNLOAD:
Inhibitor1611-4804
SMILESCCOC(=O)C1=C(N=c2n(c(=O)/c(=Cc3cc(ccc3OC(=O)C)Br)/s2)C1c4ccccc4)C
PubChem ID 16410189
Drug Bank ID\N
ChemSpider ID13001733
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)541.40
H-bond Acceptor7
H-bond Donor0
No. of Rotatable Bonds7
LogP6.10
Topological Polar Surface Area (Å)110.57
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 5 of 13   [TOP]
Compound IDNVIC0040
Compound Structure
DOWNLOAD:
Inhibitor1926-2281
SMILESc1cc(cc2c1cc(/c(=N/c3c(c4c(s3)CCCC4)C(=O)N)/o2)C(=O)N)O
PubChem ID \N
Drug Bank ID\N
ChemSpider ID21538902
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)383.40
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bonds3
LogP1.68
Topological Polar Surface Area (Å)156.24
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 6 of 13   [TOP]
Compound IDNVIC0047
Compound Structure
DOWNLOAD:
InhibitorClemastine
SMILESCC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O
PubChem ID 23724780
Drug Bank ID\N
ChemSpider ID58178872
Target\N
Assay Type\N
Assay Description\N
Assay SourceMicroSource Spectrum Collection
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)459.97
H-bond Acceptor3
H-bond Donor0
No. of Rotatable Bonds6
LogP6.50
Topological Polar Surface Area (Å)12.47
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 7 of 13   [TOP]
Compound IDNVIC0054
Compound Structure
DOWNLOAD:
InhibitorChloroquine
SMILESCCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
PubChem ID 2719
Drug Bank IDDB00608
ChemSpider ID2618
Targetfusion glycoprotein (NiV-F)
Assay TypeHTS immunolabeling assay
Assay DescriptionMulticycle replication assay
Assay Source\N
Cell TypeVero cells
IC50 (nM)2500.0
EC50 (in nM)0.0
OutcomeReduced the virus titer
Molecular Weight (in g/mol)319.88
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bonds8
LogP4.14
Topological Polar Surface Area (Å)28.16
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDkanikatuteja@gmail.com

                  
Record - 8 of 13   [TOP]
Compound IDNVIC0055
Compound Structure
DOWNLOAD:
InhibitorQuinacrine dihydrochloride dihydrate
SMILESCCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.O.O.Cl.Cl
PubChem ID 2725002
Drug Bank ID\N
ChemSpider ID2007115
Target\N
Assay Type\N
Assay Description\N
Assay SourcePrestwick
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)508.91
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bonds9
LogP5.12
Topological Polar Surface Area (Å)37.39
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 9 of 13   [TOP]
Compound IDNVIC0082
Compound Structure
DOWNLOAD:
InhibitorCER0144654
SMILESCC(C(C)(C)C)NC(=O)C(=O)C1=CC=C(C=C1)C2CCCCC2
PubChem ID 44762840
Drug Bank ID\N
ChemSpider ID\N
Target\N
Assay Type\N
Assay Description\N
Assay SourceCerep SA, Paris, France
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)315.40
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bonds6
LogP6.81
Topological Polar Surface Area (Å)46.17
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 10 of 13   [TOP]
Compound IDNVIC0107
Compound Structure
DOWNLOAD:
Inhibitor3229-0947
SMILESO=C(Nc1ccc(cc1)/C(=N/Nc2nc(nc(n2)Nc3ccccc3)N4CCOCC4)C)C
PubChem ID 5759988
Drug Bank ID\N
ChemSpider ID7867644
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)446.50
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bonds8
LogP4.72
Topological Polar Surface Area (Å)116.66
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 11 of 13   [TOP]
Compound IDNVIC0117
Compound Structure
DOWNLOAD:
InhibitorCHLOROQUINE DIPHOSPHATE
SMILESCCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O.OP(=O)(O)O
PubChem ID 64927
Drug Bank ID\N
ChemSpider ID58455
Target\N
Assay Type\N
Assay Description\N
Assay SourceMP Biomedicals
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)515.90
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bonds8
LogP4.14
Topological Polar Surface Area (Å)28.16
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 12 of 13   [TOP]
Compound IDNVIC0124
Compound Structure
DOWNLOAD:
Inhibitor0848-0115
SMILESC=CCC1=CC=CC2=C1OC(=O)C(=C2)C(=O)NC3=CC=CC=C3C(=O)O
PubChem ID 753815
Drug Bank ID\N
ChemSpider ID659227
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)349.30
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bonds6
LogP5.12
Topological Polar Surface Area (Å)92.70
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com

                  
Record - 13 of 13   [TOP]
Compound IDNVIC0127
Compound Structure
DOWNLOAD:
Inhibitor1013-0406
SMILESn1c(nc(nc1N2CCOCC2)N/N=C/c3cccnc3)Nc4ccccc4
PubChem ID \N
Drug Bank ID\N
ChemSpider ID7917123
Target\N
Assay Type\N
Assay Description\N
Assay SourceChemDiv (San Diego, CA)
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcome\N
Molecular Weight (in g/mol)376.40
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bonds6
LogP4.23
Topological Polar Surface Area (Å)100.45
PUBMED ID19264786
Referencehttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2682105/
Curator Email IDnishisharmacool14@gmail.com