lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 7244.36 nM (pChEMBL 5.139999866485596)
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 = 8709.64 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 = 22387.21 nM (pChEMBL 4.650000095367432)
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 = 20417.38 nM (pChEMBL 4.690000057220459)
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 = 8709.64 nM (pChEMBL 5.059999942779541)
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 = 11220.18 nM (pChEMBL 4.949999809265137)
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 = 14125.38 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 = 13182.57 nM (pChEMBL 4.880000114440918)
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 = 14125.38 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 = 37153.52 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 = 15135.61 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 = 27542.29 nM (pChEMBL 4.559999942779541)
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 = 12022.64 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 = 14125.38 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 = 9332.54 nM (pChEMBL 5.03000020980835)
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 = 34673.69 nM (pChEMBL 4.460000038146973)
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 = 29512.09 nM (pChEMBL 4.53000020980835)
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 = 25118.86 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 = 3801.89 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 = 10000 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 = 12022.64 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 = 16982.44 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 = 12022.64 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 = 10964.78 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 = 30199.52 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 = 50118.72 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 = 18197.01 nM (pChEMBL 4.739999771118164)
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 = 12882.5 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 = 18197.01 nM (pChEMBL 4.739999771118164)
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 = 19952.62 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 = 12022.64 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 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.49, ALogP 4.09, HBA 5, HBD 1, PSA 78.77, QED 0.63
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](NCCN1CCCCC1)c1ccsc1
InChIKey: NLWNSKCTNYPJQF-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at Homo sapiens (human) CCR2 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.52, ALogP 5.22, HBA 4, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): CCO[C@@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CCC(=O)c1cccc(C(F)(F)F)c1
InChIKey: ONKCEKXCTHHULI-MGDJTOPQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at Homo sapiens (human) CCR2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 576.61, ALogP 4.43, HBA 7, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIKey: MTMDXAIUENDNDL-ZVXPMLRVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at Homo sapiens (human) CCR2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.55, ALogP 3.57, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CCCCOc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: WYKMKGAQPIBZPA-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.38, ALogP 6.05, HBA 6, HBD 1, PSA 73.46, QED 0.24
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: XYXFHVHOBJXCNL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 509.27, ALogP 5.77, HBA 6, HBD 1, PSA 73.46, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: GJGFGIKHKYVTSX-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.37, ALogP 6.54, HBA 5, HBD 1, PSA 64.23, QED 0.28
Compound (SMILES): O=C(c1cccs1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: HIRMVCVCBVIFDV-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 431.3, ALogP 4.93, HBA 6, HBD 1, PSA 64.23, QED 0.47
Compound (SMILES): COc1ccc(CC(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: PKNKGCQTYKIYBM-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.32, ALogP 5.07, HBA 6, HBD 1, PSA 73.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: ZXDQEEWIYKWQDG-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.27, ALogP 4.87, HBA 5, HBD 1, PSA 64.23, QED 0.47
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: MBROMYCSWUROIL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 493.27, ALogP 5.89, HBA 5, HBD 1, PSA 64.23, QED 0.36
Compound (SMILES): O=C(c1cccc(Cl)c1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: PDTKYOPQIHTOCJ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 459.72, ALogP 5.53, HBA 5, HBD 1, PSA 64.23, QED 0.41
Compound (SMILES): O=C(c1ccccc1Cl)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: CHGRMWPSMVCXHO-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 459.72, ALogP 5.53, HBA 5, HBD 1, PSA 64.23, QED 0.41
Compound (SMILES): N#Cc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: KYVXWCIXESEBHH-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.28, ALogP 4.74, HBA 6, HBD 1, PSA 88.02, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: XOBMFSVTGCTEJT-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 453.33, ALogP 5.46, HBA 5, HBD 1, PSA 64.23, QED 0.39
Compound (SMILES): CC(C(=O)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)c1ccc(Br)cc1
InChIKey: DSUNFNKQUGSSHE-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 532.22, ALogP 6.39, HBA 5, HBD 1, PSA 64.23, QED 0.3
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 strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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(Cc2ccccc2OC)c2ccccc2c1=O
InChIKey: LEPPLGGMAAQLEL-NDENLUEZSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.42, ALogP 3.25, HBA 7, HBD 1, PSA 94.83, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1ccc2[nH]cc(C(=O)/C=C(\O)C(=O)OCC)c(=O)c2c1
InChIKey: NDOMOEQBSFVZTE-PEMJCMRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.38, ALogP 1.9, HBA 9, HBD 3, PSA 160.06, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc2[nH]cc(C(=O)/C=C(\O)C(=O)O)c(=O)c2c1
InChIKey: APIOKBMGYJFPOL-JWZUQALGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 373.27, ALogP 0.95, HBA 7, HBD 5, PSA 182.06, QED 0.28
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 strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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 strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(OC)c2)c2ccccc2c1=O
InChIKey: IOSKTESNONVGIW-MTJSOVHGSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.42, ALogP 3.25, HBA 7, HBD 1, PSA 94.83, QED 0.28
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 strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
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 = 33113.11 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 = 11220.18 nM (pChEMBL 4.949999809265137)
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 = 2.455 nM (pChEMBL 8.609999656677246)
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 = 1.413 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 = 7.943 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 = 14.13 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 = 8.128 nM (pChEMBL 8.09000015258789)
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 = 6.026 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 = 2.042 nM (pChEMBL 8.6899995803833)
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 = 17.38 nM (pChEMBL 7.760000228881836)
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 = 25.12 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 = 4.074 nM (pChEMBL 8.390000343322754)
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 = 6.026 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 = 4.074 nM (pChEMBL 8.390000343322754)
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 = 4.074 nM (pChEMBL 8.390000343322754)
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 = 32.36 nM (pChEMBL 7.489999771118164)
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 = 5.012 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 = 8.128 nM (pChEMBL 8.09000015258789)
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 = 2.239 nM (pChEMBL 8.649999618530273)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccccc2Br)cc1
InChIKey: OXKOESDFXQODMU-JXMROGBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.17, ALogP 3.93, HBA 2, HBD 1, PSA 43.09, QED 0.53
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 = 0.19 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: 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 321.15, ALogP 3.35, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: VGPHQKKMYRPYAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 504.42, ALogP 2.51, HBA 9, HBD 0, PSA 72.71, QED 0.42
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCc2ccccc2C1
InChIKey: SZRIIFQEVCMRON-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.49, ALogP 1.44, HBA 8, HBD 0, PSA 69.47, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: ULEYHDIUHCKJRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 468.56, ALogP 2.8, HBA 8, HBD 0, PSA 69.47, QED 0.4
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KZTDHZBRVIVNTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.51, ALogP 3.61, HBA 4, HBD 1, PSA 55.89, QED 0.68
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IBUBZYSNQQYOIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.54, ALogP 4, HBA 4, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1
InChIKey: GGQWIHGMJUWMCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in rat cerebral cortex after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.5, ALogP 3.22, HBA 3, HBD 1, PSA 52.65, QED 0.82
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 1 hr by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1[nH]cnc1Cl
InChIKey: JHQILUCAHUSRRD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.86, ALogP 3.2, HBA 6, HBD 2, PSA 93.31, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)C1c1[nH]cnc1Cl
InChIKey: CXCTTYCPQXWPFD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.93, ALogP 3.98, HBA 6, HBD 2, PSA 93.31, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCN2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: XMYDBJGMIRIHSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 358.92 nM (pChEMBL 6.449999809265137)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 196.79 nM (pChEMBL 6.710000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 613.76 nM (pChEMBL 6.210000038146973)
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), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 448.75 nM (pChEMBL 6.349999904632568)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 115.08 nM (pChEMBL 6.940000057220459)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 444.63 nM (pChEMBL 6.349999904632568)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 304.09 nM (pChEMBL 6.519999980926514)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 119.12 nM (pChEMBL 6.920000076293945)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 345.94 nM (pChEMBL 6.460000038146973)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 1990.67 nM (pChEMBL 5.699999809265137)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 1069.05 nM (pChEMBL 5.96999979019165)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor in rat cortex
Measurement: Ki = 153.11 nM (pChEMBL 6.820000171661377)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 22542.39 nM (pChEMBL 4.650000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 307.61 nM (pChEMBL 6.510000228881836)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin)
Measurement: Ki = 58.61 nM (pChEMBL 7.230000019073486)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 421.7 nM (pChEMBL 6.380000114440918)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 258.23 nM (pChEMBL 6.590000152587891)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 8147.04 nM (pChEMBL 5.090000152587891)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 27989.81 nM (pChEMBL 4.550000190734863)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 38815.04 nM (pChEMBL 4.409999847412109)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 330.37 nM (pChEMBL 6.480000019073486)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 4216.97 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.56, ALogP 0.39, HBA 10, HBD 0, PSA 97.84, QED 0.5