lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2ccccc2C(F)(F)F)nc(SCc2ccccc2Br)[nH]c1=O
InChIKey: WQBMXUWFUZKAAC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.28, ALogP 5.38, HBA 4, HBD 1, PSA 69.54, QED 0.41
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: YDRBSINVDKYSAU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 375.5, ALogP 5.03, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCCCCSc1nc(-c2cccc(C(F)(F)F)c2)c(C#N)c(=O)[nH]1
InChIKey: ATTAHTUZBXIMKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.4, ALogP 4.61, HBA 4, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: VSRSLXLQXIZXNK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.42, ALogP 3.9, HBA 6, HBD 1, PSA 88, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)c1
InChIKey: VIMHMVNZQQYGCW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.4, ALogP 4.19, HBA 4, HBD 1, PSA 69.54, QED 0.55
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2F)nc(SCc2ccccc2Br)[nH]c1=O
InChIKey: VDCOXGVULQTOKW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.26, ALogP 4.64, HBA 4, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2F)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIKey: VKSPHQQSLSJJRP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 400.37, ALogP 3.79, HBA 6, HBD 1, PSA 112.68, QED 0.3
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(Cl)cc3Cl)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: BBGWUECHEXZJNB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.33, ALogP 4.92, HBA 6, HBD 1, PSA 88, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIKey: HZFRPMRQPFCDEY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.28, ALogP 5.81, HBA 5, HBD 1, PSA 78.77, QED 0.37
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(Br)cc3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: FDYXBYFZUUVNSV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 458.34, ALogP 4.38, HBA 6, HBD 1, PSA 88, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIKey: UCHAVNOMNSDYPL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.28, ALogP 4.27, HBA 6, HBD 1, PSA 112.68, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccccc2C(F)(F)F)[nH]c1=O
InChIKey: OEMPDAXOPDMLSS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 466.28, ALogP 5.38, HBA 4, HBD 1, PSA 69.54, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIKey: LPCHRRLZDNFRLQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.28, ALogP 5.26, HBA 5, HBD 1, PSA 78.77, QED 0.4
Compound (SMILES): Cc1cccc(CSc2nc(-c3cccc(C)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: MCPUEBHULNCREA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 347.44, ALogP 4.22, HBA 4, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c(=O)c2C#N)c1
InChIKey: BYOZVLSMUOBSHL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 3.82, HBA 6, HBD 1, PSA 112.68, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc(SCc3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2C#N)c1
InChIKey: BMHKEIMSVYGILH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 417.41, ALogP 4.81, HBA 5, HBD 1, PSA 78.77, QED 0.48
Compound (SMILES): COc1cc(CSc2nc(-c3cccc(C(F)(F)F)c3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: JQAUSQPAZYWUOZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.44, ALogP 4.64, HBA 6, HBD 1, PSA 88, QED 0.44
Compound (SMILES): Cc1cccc(CSc2nc(-c3cccc(C(F)(F)F)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: FAASFVDLKBNTKJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.41, ALogP 4.93, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIKey: SVJUHIVRJWHVSS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 432.38, ALogP 4.53, HBA 6, HBD 1, PSA 112.68, QED 0.27
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccccc3C)c(C#N)c(=O)[nH]2)c1
InChIKey: KUTFGGVZHACTCJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.44, ALogP 4.22, HBA 4, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(SCc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1C#N
InChIKey: DOPKMHYAZPTSSK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 378.41, ALogP 3.82, HBA 6, HBD 1, PSA 112.68, QED 0.31
Compound (SMILES): COc1cc(CSc2nc(-c3cc(F)cc(F)c3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: NSVXXTNNAKCGPX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.42, ALogP 3.9, HBA 6, HBD 1, PSA 88, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc(-c3cc(F)cc(F)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: XDULRJZRSJDXBI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 369.4, ALogP 4.19, HBA 4, HBD 1, PSA 69.54, QED 0.55
Compound (SMILES): COc1cc(CSc2nc(-c3ccccc3C(F)(F)F)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: MIPCGVAEDZZGAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.44, ALogP 4.64, HBA 6, HBD 1, PSA 88, QED 0.44
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccccc3C(F)(F)F)c(C#N)c(=O)[nH]2)c1
InChIKey: OGSZTMNMRYJZRA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.41, ALogP 4.93, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccccc2C(F)(F)F)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O
InChIKey: SNFWCJIVWUVRNO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 471.38, ALogP 5.52, HBA 5, HBD 1, PSA 78.77, QED 0.3
Compound (SMILES): COc1cc(CSc2nc(-c3cc(Cl)cc(Cl)c3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: LSIZHBORLCJMIL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.33, ALogP 4.92, HBA 6, HBD 1, PSA 88, QED 0.43
Compound (SMILES): Cc1cccc(CSc2nc(-c3cc(Cl)cc(Cl)c3)c(C#N)c(=O)[nH]2)c1
InChIKey: CDWWEPJAGZGQSN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.31, ALogP 5.22, HBA 4, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): COc1cc(CSc2nc(-c3ccc(C(C)C)cc3)c(C#N)c(=O)[nH]2)cc(OC)c1
InChIKey: MGHFXYADGPODKX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.52, ALogP 4.74, HBA 6, HBD 1, PSA 88, QED 0.44
Compound (SMILES): CC(C)c1ccc(-c2nc(SCc3ccccc3Br)[nH]c(=O)c2C#N)cc1
InChIKey: PRMFBFGQABGESC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.37, ALogP 5.49, HBA 4, HBD 1, PSA 69.54, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nc(SCc3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2C#N)cc1
InChIKey: VEOXJNVKWUZLCK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 5.62, HBA 5, HBD 1, PSA 78.77, QED 0.39
Compound (SMILES): CCCCCSc1nc(-c2ccc(F)cc2F)c(C#N)c(=O)[nH]1
InChIKey: ULGDJLYMHAMDHW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.38, ALogP 3.87, HBA 4, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): CCCCCSc1nc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1
InChIKey: RXFGAWQWAISAID-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.29, ALogP 4.9, HBA 4, HBD 1, PSA 69.54, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCCCc2ccccc2)[nH]c1=O
InChIKey: FRXFZJDJOQMJHO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.33, ALogP 5.34, HBA 4, HBD 1, PSA 69.54, QED 0.33
Compound (SMILES): CCCCCSc1nc(-c2ccc(Br)cc2)c(C#N)c(=O)[nH]1
InChIKey: GGKUANWCHJPTAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 378.3, ALogP 4.35, HBA 4, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCCC(=O)Oc2ccccc2)[nH]c1=O
InChIKey: ABXVINMVEWOIAD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.32, ALogP 4.16, HBA 6, HBD 1, PSA 95.84, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc(SCC2CCCCO2)[nH]c1=O
InChIKey: YFPIWRGLNQLULP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.31, ALogP 3.73, HBA 5, HBD 1, PSA 78.77, QED 0.62
Compound (SMILES): CCCCCSc1nc(-c2cccc(C)c2)c(C#N)c(=O)[nH]1
InChIKey: YYYINPFRRBMALR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 313.43, ALogP 3.9, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(SCCC(=O)Oc2ccccc2)[nH]c1=O
InChIKey: QLFVEUMGVGDWIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 445.42, ALogP 4.42, HBA 6, HBD 1, PSA 95.84, QED 0.26
Compound (SMILES): CCCCCSc1nc(-c2ccccc2C)c(C#N)c(=O)[nH]1
InChIKey: CPCJTMKVKJLFQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 313.43, ALogP 3.9, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCCCCSc1nc(-c2ccccc2C(F)(F)F)c(C#N)c(=O)[nH]1
InChIKey: GLXKBQQDHXDCTP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.4, ALogP 4.61, HBA 4, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): CCCCCSc1nc(-c2ccc(C(C)C)cc2)c(C#N)c(=O)[nH]1
InChIKey: LPGOZCBLNJHJKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 341.48, ALogP 4.71, HBA 4, HBD 1, PSA 69.54, QED 0.45
Compound (SMILES): CC(C)c1ccc(-c2nc(SCC3CCCCO3)[nH]c(=O)c2C#N)cc1
InChIKey: VCCWGDZGQGJHMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.49, ALogP 4.09, HBA 5, HBD 1, PSA 78.77, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)/C=C(\O)C(=O)O)c(=O)c2ccccc21
InChIKey: UHKGVUWBDHSDRE-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: DYJMDJJFAFEGKH-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 395.39, ALogP 3.38, HBA 6, HBD 1, PSA 85.6, QED 0.3
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: JRVAAZSLJJQIES-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O
InChIKey: FPYJSLSYOOTYAQ-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O
InChIKey: WJNBDQXVDOJOPE-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): COc1cccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c1
InChIKey: ZEYRZFOIYUJHEC-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1
InChIKey: YRXIZOPHHNNLIT-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1OC
InChIKey: YTLGERCAIYMHRH-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: OISRDGHGSAOFKW-OIGABSMWSA-M
Target: Beta-lactamase SHV-95 (SINGLE PROTEIN), Citrobacter freundii
UniProt: A3FFR5
Assay: Inhibition of Citrobacter freundii beta-lactamase SHV-95
Measurement: Ki = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 488.47, ALogP 0.47, HBA 9, HBD 3, PSA 171.4, QED 0.22
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(Cl)cc3Cl)c(C#N)c(=O)[nH]2)c1
InChIKey: SKRJJFVLIKVBEZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 402.31, ALogP 5.22, HBA 4, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): Cc1cccc(CSc2nc(-c3ccc(Br)cc3)c(C#N)c(=O)[nH]2)c1
InChIKey: CESMPJZDFCQSCR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.31, ALogP 4.67, HBA 4, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: HRPFUNZPKWWWBM-OAHLLOKOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.48, ALogP 2.9, HBA 5, HBD 3, PSA 75.16, QED 0.56
Compound (SMILES): NC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: VCGDMSXJUNSZGP-CYBMUJFWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.43, ALogP 2.25, HBA 5, HBD 3, PSA 89.15, QED 0.61
Compound (SMILES): CC(=O)NC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: QOHMRHGCUGRDAJ-OAHLLOKOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 2.43, HBA 5, HBD 3, PSA 92.23, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2c3n(c4ccccc24)C[C@H](CO)C3)=C1Nc1ccccc1
InChIKey: JEYIVUACXGJPOA-CYBMUJFWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.41, ALogP 2.29, HBA 5, HBD 3, PSA 83.36, QED 0.61
Compound (SMILES): CN(C)C[C@@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: YVFBQZGRRRFSFD-HNNXBMFYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.48, ALogP 2.85, HBA 5, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2c3n(c4ccccc24)CC[C@H](CO)C3)=C1Nc1ccccc1
InChIKey: XKPHPTHLQNGXJQ-AWEZNQCLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.44, ALogP 2.68, HBA 5, HBD 3, PSA 83.36, QED 0.6
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)C1
InChIKey: ZYPFOSZGRDTEPJ-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.51, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2c3n(c4ccccc24)CC[C@@H](CO)C3)=C1Nc1ccccc1
InChIKey: XKPHPTHLQNGXJQ-CQSZACIVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.44, ALogP 2.68, HBA 5, HBD 3, PSA 83.36, QED 0.6
Compound (SMILES): CN(C)C[C@@H]1CCn2c(c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc32)C1
InChIKey: ZYPFOSZGRDTEPJ-MRXNPFEDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.51, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.63
Compound (SMILES): CN(C)C[C@H]1CCc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: HEDHFTYBQMXJGI-MRXNPFEDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.51, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.63
Compound (SMILES): CN(C)C[C@@H]1CCc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: HEDHFTYBQMXJGI-INIZCTEOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.51, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2c3n(c4ccccc24)C[C@@H](CO)C3)=C1Nc1ccccc1
InChIKey: JEYIVUACXGJPOA-ZDUSSCGKSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.41, ALogP 2.29, HBA 5, HBD 3, PSA 83.36, QED 0.61
Compound (SMILES): CN(C)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: YVFBQZGRRRFSFD-OAHLLOKOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.48, ALogP 2.85, HBA 5, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): CCN(CC)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: RCDYAOUWFSXOIH-QGZVFWFLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.54, ALogP 3.64, HBA 5, HBD 2, PSA 66.37, QED 0.56
Compound (SMILES): CCN(C)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: SYHKSQXROXLXAO-MRXNPFEDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.51, ALogP 3.24, HBA 5, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): O=C1NC(=O)C(c2c3n(c4ccccc24)C[C@@H](CN2CCCC2)C3)=C1Nc1ccccc1
InChIKey: FQNCWRHVNLZCQM-QGZVFWFLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.52, ALogP 3.39, HBA 5, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): CNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1
InChIKey: TYJWFYQRCLDXMR-CQSZACIVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 386.46, ALogP 2.51, HBA 5, HBD 3, PSA 75.16, QED 0.59
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2OC)cc1
InChIKey: ZSXLQEAUXLJRSQ-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4cc(Cl)ccc4Cl)cc3F)c2=O)c1
InChIKey: LFCPEBOSWGHACP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor
Measurement: IC50 = 0.1901 nM (pChEMBL 9.720000267028809)
Descriptors: MW 773.11, ALogP 8.05, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1
InChIKey: RDWHVIYABJDEJJ-RQZCQDPDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: VYCHTZRFUNDXSN-AWNIVKPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 60 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: XMYDBJGMIRIHSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500, ALogP 1.43, HBA 9, HBD 0, PSA 88.61, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: BMZUXWHLOYHECO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 167.88 nM (pChEMBL 6.78000020980835)
Descriptors: MW 495.58, ALogP 0.78, HBA 10, HBD 0, PSA 97.84, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: QUXSGHITMJNDAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 384.59 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.51, ALogP 0.59, HBA 9, HBD 1, PSA 80.33, QED 0.6
Compound (SMILES): CCCCn1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VZVJGZQDMIVRFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.59, ALogP 1.86, HBA 9, HBD 1, PSA 80.33, QED 0.5
Compound (SMILES): CCOC(=O)Cn1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MBOJMWPJYRIYFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 1009.25 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 0.62, HBA 11, HBD 1, PSA 106.63, QED 0.35
Compound (SMILES): CC(c1ccccc1)n1c(NCCCN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XSXLRZYVPJZZHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 1006.93 nM (pChEMBL 6)
Descriptors: MW 501.64, ALogP 2.67, HBA 9, HBD 1, PSA 80.33, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: SGBNDWNHODKCDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.66, ALogP 2.69, HBA 9, HBD 1, PSA 80.33, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: SWUCARCMKMJUPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 47.97 nM (pChEMBL 7.320000171661377)
Descriptors: MW 517.63, ALogP 2.11, HBA 10, HBD 1, PSA 89.56, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1
InChIKey: IKDXYIQGRUNDAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 7.998 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.69, ALogP 2.7, HBA 10, HBD 1, PSA 89.56, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(c4cccc(Cl)c4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: GBYVONMTMOYTBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.08, ALogP 2.95, HBA 9, HBD 1, PSA 80.33, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(c4cccc(Cl)c4)CC3)n2CCCc2ccccc2)n(C)c1=O
InChIKey: YSWASXUZOGRATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 550.11, ALogP 3.34, HBA 9, HBD 1, PSA 80.33, QED 0.31
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: NKRAYXWZWPCQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 21.48 nM (pChEMBL 7.670000076293945)
Descriptors: MW 463.54, ALogP 0.65, HBA 10, HBD 0, PSA 89.78, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIKey: OXXJTMSOGHZYGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.57, ALogP 0.66, HBA 11, HBD 0, PSA 99.01, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5cccc(Cl)c5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: RVJANINATMRKID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 497.99, ALogP 1.3, HBA 10, HBD 0, PSA 89.78, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: DISIDYDQLMTSAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 10839.27 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.54, ALogP 1.88, HBA 8, HBD 0, PSA 68.3, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2C)n(C)c1=O
InChIKey: IKOKSFFWUGZELJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 1570.36 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.64, ALogP 2.18, HBA 9, HBD 1, PSA 80.33, QED 0.37
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C
InChIKey: DXMSHQCGQMDTEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Rattus norvegicus (rat) hippocampus
Measurement: Ki = 1986.09 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.59, ALogP 2.23, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: AWUMJRBCRRADSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.55, ALogP 0.86, HBA 9, HBD 0, PSA 71.54, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: CSZAQMFBWLKQEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.58, ALogP 1.25, HBA 9, HBD 0, PSA 71.54, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIKey: UTPFSMLBFNJIFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 439.52, ALogP -0.35, HBA 11, HBD 0, PSA 97.32, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIKey: CFMSLLBHTULPBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 41.98 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.51, ALogP -0.83, HBA 11, HBD 0, PSA 114.39, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCN2CCN(c3ncccn3)CC2)n(C)c1=O
InChIKey: HKWJICHDSKBJBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 474.24 nM (pChEMBL 6.320000171661377)
Descriptors: MW 467.53, ALogP -0.44, HBA 11, HBD 0, PSA 114.39, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: PWDPNTLSCDFGSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 471.99, ALogP 1.51, HBA 9, HBD 0, PSA 71.54, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: JGJJGCBUCJCYFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 26.73 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.02, ALogP 1.9, HBA 9, HBD 0, PSA 71.54, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: CIHHVEQKQQLSLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 17.22 nM (pChEMBL 7.760000228881836)
Descriptors: MW 481.6, ALogP 1.25, HBA 10, HBD 0, PSA 80.77, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: GNRXSFLKCZLFEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 42.85 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.98, ALogP 1.04, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: FHRTZYSVMTXRGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 21.58 nM (pChEMBL 7.670000076293945)
Descriptors: MW 481.56, ALogP 0.39, HBA 10, HBD 0, PSA 97.84, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)CS2)cc1
InChIKey: RWMDQWYQDKEGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 271.32, ALogP 0.38, HBA 5, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
InChIKey: WOYYRNVJEJJKGA-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.55, ALogP 5.73, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): Cc1oc(-c2cccc[s+]2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: QBGPJSSNXMJLKU-HHHXNRCGSA-O
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.57, ALogP 6.08, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CC(C)O[C@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Homo sapiens (human) PPARalpha assessed as luciferase activity by reporter gene assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: JDZPUIZBTRXVIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 32.81 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.96, ALogP 0.91, HBA 10, HBD 0, PSA 89.78, QED 0.42
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: TWSWYOBXOAKHEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: WLVKCFGDFIGZLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.51, ALogP 3.85, HBA 6, HBD 1, PSA 94.22, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: BYVUEKAZFHMRAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: JVQVWTHTCHSHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by UV spectrophotometric analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 471.97, ALogP 4.36, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)cc1
InChIKey: BNQUPHFRYOVZEN-QPJJXVBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIKey: BJLXVSGXKPEVHK-SOFGYWHQSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccncc2)c(OC)c1OC
InChIKey: QKPIWKMIIRSWKS-GQCTYLIASA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 by MTT assay (Rvb = 65.01 +/- 7.01 uM)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1
InChIKey: VSAVFQLPHIEAFP-LZYBPNLTSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.58, ALogP 4.56, HBA 2, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COc1ccccc1Cn1cc(C(=O)/C=C(\O)C(=O)O)c(=O)c2ccccc21
InChIKey: UHKGVUWBDHSDRE-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(F)cccc2F)c2ccccc2c1=O
InChIKey: WJNBDQXVDOJOPE-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1
InChIKey: YRXIZOPHHNNLIT-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56