lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1C
InChIKey: YHBSZKUCSQEUNF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 347.53, ALogP 5.29, HBA 2, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CCc1cc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C
InChIKey: ISYSJVUFTUUSTF-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 405.56, ALogP 4.99, HBA 3, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCc1cc(C(SCCN)(c2ccccc2)c2ccccc2)ccc1C
InChIKey: BWKUTWAESKKHIC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 361.55, ALogP 5.54, HBA 2, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CCCC2)C(=O)O
InChIKey: XDHCXBRJKTWUNW-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 417.57, ALogP 5, HBA 3, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CCCC2
InChIKey: HDQXKARBJCKMRU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 373.57, ALogP 5.55, HBA 2, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: IENOEHDNUGYFDJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.45, ALogP 4.91, HBA 2, HBD 1, PSA 35.25, QED 0.62
Compound (SMILES): NCCCC(c1ccccc1)(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: QMVMMWDSVRYLQS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 370.32, ALogP 6.07, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: RXRRTVLGWNBXDX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 373.5, ALogP 4.83, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: ONDPTBMGAHJQJQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 347.53, ALogP 5.29, HBA 2, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): NCCSC(c1ccccc1)(c1cccc(O)c1)c1cccc(Cl)c1
InChIKey: QVCXZUIOMIZJCE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.92, ALogP 5.03, HBA 3, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCc1cccc(C(SCCN)(c2ccccc2)c2cccc(O)c2)c1
InChIKey: LKEJFEOGGYEWTI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 363.53, ALogP 4.94, HBA 3, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(O)c2)cc1
InChIKey: ZZINFQAUQDZYJA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 349.5, ALogP 4.68, HBA 3, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(C#N)c2)cc1
InChIKey: JCHGXYLXAIPILQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.51, ALogP 4.85, HBA 3, HBD 1, PSA 49.81, QED 0.64
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(C(N)=O)c2)cc1
InChIKey: LGPILDOYGVIDKB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 376.53, ALogP 4.08, HBA 3, HBD 2, PSA 69.11, QED 0.61
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2cccc(O)c2)cc1
InChIKey: IWSYHPMWULTFDC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 375.47, ALogP 4.23, HBA 3, HBD 3, PSA 83.55, QED 0.54
Compound (SMILES): Cc1ccc(C(CCCN)(c2ccccc2)c2cccc(O)c2)cc1
InChIKey: VDEGJKPYKDBHRB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 331.46, ALogP 4.77, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): COc1ccc(C(CC(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: CHQFZSXWIXTJPN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 363.48, ALogP 5.02, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): COc1ccc(C(CC(F)(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: JWWYDJQOFFYDIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.47, ALogP 5.32, HBA 2, HBD 1, PSA 35.25, QED 0.56
Compound (SMILES): COc1ccc(C(CCC(N)C(F)(F)F)(c2ccccc2)c2ccc(C)cc2)cc1
InChIKey: QHJRJXGAXVKUON-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.48, ALogP 6.01, HBA 2, HBD 1, PSA 35.25, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): CCOc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: QLYADQBZTPCMEJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 363.53, ALogP 5.07, HBA 3, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): NCCSC(c1ccccc1)(c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: UHWPNGCEJSTDRS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 403.47, ALogP 5.57, HBA 3, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): CCc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: IXVMCANTGMOZNZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 329.49, ALogP 5.32, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
InChIKey: NCSCDWMSZFBJSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.51, ALogP 5.88, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: WODICWGGSGIADK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 329.49, ALogP 5.32, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UXZIIVKNBAQFKC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 375.47, ALogP 4.22, HBA 3, HBD 2, PSA 72.55, QED 0.58
Compound (SMILES): COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: IRHHFVBHMPOEPM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 331.46, ALogP 4.77, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): NC(CCC(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)C(=O)O
InChIKey: LWNPDFDYNCEJMI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.44, ALogP 3.92, HBA 3, HBD 3, PSA 83.55, QED 0.56
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(C(N)=O)cc4[nH]ccc34)n2)CC1
InChIKey: RLKCEGYBQOBTKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.51, ALogP 1.59, HBA 7, HBD 2, PSA 131.27, QED 0.61
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1
InChIKey: IGGYZSWYQFTWLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.48, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(Cl)cc4[nH]ccc34)n2)CC1
InChIKey: WSRHQGRBRHLTQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cells after 1 hr in presence of 4-nitroquinoline 1-oxide
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 432.93, ALogP 3.15, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2nnsc2c1
InChIKey: GGXCUZHEJUJACD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 302.4, ALogP 3.7, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: JCKJQILGRICKGM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 3.78, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2ncsc2c1
InChIKey: WIMGILQTIIFNJV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.43, ALogP 4.39, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2nn[nH]c2c1
InChIKey: KRAFNMIPEZRLIB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 3.05, HBA 3, HBD 3, PSA 82.7, QED 0.81
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2cn[nH]c2c1
InChIKey: PFROEVUKWMTSNP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 3.65, HBA 2, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2[nH]ncc2c1
InChIKey: KPYSXLBVAPSHEK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 3.65, HBA 2, HBD 3, PSA 69.81, QED 0.8
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: PHTMUKJSXZGYLW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 3.21, HBA 3, HBD 3, PSA 87.13, QED 0.81
Compound (SMILES): O=c1c(NCCC2CCCCC2)c(Nc2ccc3nnsc3c2)c1=O
InChIKey: LUBLRFOOZPRUAW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.41, HBA 7, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
InChIKey: ASDFSRNMHPUURW-INIZCTEOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
InChIKey: ASDFSRNMHPUURW-MRXNPFEDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1
InChIKey: PYFQAQXMZAWSDV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIKey: RFKXAYJUFUZBMA-MRXNPFEDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.39, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1
InChIKey: SGLNMMAPIOUVCB-HNNXBMFYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1
InChIKey: SGLNMMAPIOUVCB-OAHLLOKOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged PLD2 in human HEK293 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(CC(Sc1cccc2cccnc12)c1ccc(OC(F)F)cc1)c1ccco1
InChIKey: SOHASHHVCVTIFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.46, ALogP 6.54, HBA 5, HBD 0, PSA 52.33, QED 0.24
Compound (SMILES): Oc1ccc(Cc2ccc(O)c3ncccc23)c2cccnc12
InChIKey: FKGLQHRCVKTDFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 3.79, HBA 4, HBD 2, PSA 66.24, QED 0.59
Compound (SMILES): Oc1ccc(CNc2ccc(C(F)(F)F)cc2)c2cccnc12
InChIKey: UTAYSFPJDNOGFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1cccc(NCc2ccc(O)c3ncccc23)c1
InChIKey: NDKRMYWVOKLVQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): CN1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: IAALKBPGEDMXOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.34, ALogP 1.69, HBA 4, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: IPSNFKDRWYJKQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.36, ALogP 2.08, HBA 4, HBD 1, PSA 39.6, QED 0.93
Compound (SMILES): COc1ccc(-n2c(OCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: VSFKAXIDFBWQGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 4.28, HBA 9, HBD 0, PSA 100.98, QED 0.37
Compound (SMILES): COc1ccc(-n2c(NCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: OHTRDNZWSHARAH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 4.31, HBA 9, HBD 1, PSA 103.78, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2nnc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1
InChIKey: HYPDQYLAVWCCSO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.93, ALogP 5.2, HBA 9, HBD 0, PSA 106.31, QED 0.31
Compound (SMILES): Cc1cc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)cc(=O)n2cc1C
InChIKey: BJKJQRBBNNRVNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474.98, ALogP 4.9, HBA 8, HBD 0, PSA 77.97, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(CCc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1
InChIKey: BSGNOJZPCZALIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.91, ALogP 5.13, HBA 7, HBD 0, PSA 82.52, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: NIDNWZWMIAQVNK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 559.46, ALogP 5.38, HBA 10, HBD 0, PSA 116.66, QED 0.24
Compound (SMILES): Oc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)ccn1
InChIKey: RFVXAPQASMCCHK-MDZDMXLPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 460.86, ALogP 5.05, HBA 8, HBD 1, PSA 102.75, QED 0.39
Compound (SMILES): COc1cc(-c2nnc(/C=C/c3nnc(-c4ccc(S(C)(=O)=O)cn4)n3-c3ccccc3Cl)o2)ccn1
InChIKey: YUZGATGNXIWEAT-MDZDMXLPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.97, ALogP 4.01, HBA 11, HBD 0, PSA 138.78, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)nc2c(c1=O)SCC2
InChIKey: IWRAAGLSFNDBOE-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.61, ALogP 5.25, HBA 9, HBD 1, PSA 86.11, QED 0.26
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: ZVGZFCLKYRNLEW-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.61, ALogP 5.25, HBA 9, HBD 1, PSA 86.11, QED 0.26
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: XAAUSVCQDOGWLT-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.5, ALogP 3.27, HBA 9, HBD 2, PSA 149.12, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)sc2c1
InChIKey: DBCJOIZFAJJEFO-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 527.56, ALogP 3.54, HBA 9, HBD 2, PSA 132.28, QED 0.31
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(Cl)cc2s1
InChIKey: OBEVKCGNAKBNDO-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.03, ALogP 4.87, HBA 8, HBD 1, PSA 76.88, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1nc2ccc(Cl)cc2s1
InChIKey: QSYHQHFEUHFBLC-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.02, ALogP 5.01, HBA 8, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nc3ccc(Cl)cc3s2)nc2c(c1=O)SCC2
InChIKey: AFNJSYYJYICIIL-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.06, ALogP 4.88, HBA 9, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nc4ccc(Cl)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: UQQQFDSDRVKSAY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.06, ALogP 4.88, HBA 9, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: HIUNEJVPIRRPFO-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.5, ALogP 4.38, HBA 7, HBD 2, PSA 105.98, QED 0.36
Compound (SMILES): CNc1ncc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccc(F)cc2)n1
InChIKey: MCXXCLRWUJBOJQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12511.23 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.51, ALogP 3.64, HBA 10, HBD 2, PSA 142.78, QED 0.4
Compound (SMILES): COc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: FUUYCUQRHJTNQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12540.07 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.53, ALogP 4.68, HBA 8, HBD 1, PSA 114.2, QED 0.42
Compound (SMILES): Cc1cccc(-c2ccc(F)cc2F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WRFOYPMUHOZPQU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12708.67 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.51, ALogP 5.26, HBA 7, HBD 1, PSA 104.97, QED 0.4
Compound (SMILES): Cn1ccnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1
InChIKey: ZBXJLRLWITYTOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 12858.79 nM (pChEMBL 4.889999866485596)
Descriptors: MW 430.49, ALogP 4.55, HBA 6, HBD 1, PSA 97.01, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccccc2)nn1CC(F)(F)F
InChIKey: NZHMTUDCLOGAET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 7710.81 nM (pChEMBL 5.110000133514404)
Descriptors: MW 505.5, ALogP 5.03, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): CCNC(=O)c1ccc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)cc1
InChIKey: KIXNTSVRVREMGL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8600.03 nM (pChEMBL 5.070000171661377)
Descriptors: MW 516.55, ALogP 5.1, HBA 6, HBD 2, PSA 121.18, QED 0.34
Compound (SMILES): CC(C)(C)n1ccc(Cc2cccc(Oc3ccc(S(=O)(=O)Nc4cscn4)cc3C#N)c2)n1
InChIKey: MGXPJLLCPUKSCF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8699.61 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.61, ALogP 5.15, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): Cc1ccnn1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: AYUJRBFWXTWABM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8869.52 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.5, ALogP 4.24, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): Cn1ccc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)n1
InChIKey: QUYOFUSADBQSGD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 8999.12 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.93, ALogP 3.94, HBA 8, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): CC(C)(C)n1ccc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)c(F)c2)n1
InChIKey: PUYFQZADXOIIEG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9170.65 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.58, ALogP 5.37, HBA 8, HBD 1, PSA 109.9, QED 0.38
Compound (SMILES): Cc1nc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)cs1
InChIKey: POUZJAAWKPZSFE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9189.67 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.54, ALogP 5.31, HBA 7, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): Cc1cc(CN2CCCC2)cc(C)c1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: HECVXXLXKJPIQQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9200.26 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.58, ALogP 5.09, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cc(-c2ccccc2F)nn1CC(F)(F)F
InChIKey: AYPKMMNBXYLPJY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9421.06 nM (pChEMBL 5.03000020980835)
Descriptors: MW 523.49, ALogP 5.17, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): N#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1
InChIKey: HHFKSRYZXUZJOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9499.48 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.49, ALogP 3.67, HBA 9, HBD 1, PSA 133.69, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccn[nH]2)c1
InChIKey: VKJYZYGYGSWMGX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 9899.2 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 4, HBA 7, HBD 2, PSA 120.76, QED 0.48
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)cn1
InChIKey: YVNHBTLBZZKMOL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.94, ALogP 4.3, HBA 8, HBD 1, PSA 122.79, QED 0.44
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C)c(C#N)c1
InChIKey: JAAJCJMROBCSCH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.93, ALogP 3.94, HBA 8, HBD 1, PSA 114.83, QED 0.46
Compound (SMILES): Cc1nonc1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C)c(C#N)c1
InChIKey: WNFOOGXFCVJLLB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.9, ALogP 3.9, HBA 9, HBD 1, PSA 135.93, QED 0.45
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2C)c(C#N)c1
InChIKey: WHFKXNNROLQICZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.94, ALogP 4, HBA 9, HBD 1, PSA 132.02, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1C#N
InChIKey: YUOBSNVCJMJVEA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.9, ALogP 3.93, HBA 7, HBD 2, PSA 125.69, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1C#N
InChIKey: LXDBEWVTCGIERS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.92, ALogP 4.6, HBA 7, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cnoc2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: IUUBQDFHGDAWLI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.45, ALogP 4.81, HBA 6, HBD 1, PSA 105.22, QED 0.48
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cnn(CC(F)(F)F)c2N)cc1
InChIKey: BLNAOQMBILLPMB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.52, ALogP 4.62, HBA 9, HBD 2, PSA 135.92, QED 0.36
Compound (SMILES): CCc1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: IZGVDILQIKTGGB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 5.23, HBA 7, HBD 1, PSA 104.97, QED 0.4
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cnc(N)nc1-c1ccc(Cl)cc1
InChIKey: KODPNJFIAIDWGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.94, ALogP 3.7, HBA 10, HBD 2, PSA 156.77, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1nccnc1-c1ccccc1
InChIKey: UKKOGDYFFAOIQC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 3.46, HBA 9, HBD 1, PSA 130.75, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1nnccc1-c1ccccc1
InChIKey: JAOBXFKASKRFOS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 3.46, HBA 9, HBD 1, PSA 130.75, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1Oc1ccccc1C(N)=O
InChIKey: PLXQGDOZZYKWCE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.53, ALogP 3.89, HBA 9, HBD 2, PSA 157.29, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncco2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: SENXMMPMLVRQFO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.45, ALogP 4.81, HBA 6, HBD 1, PSA 105.22, QED 0.48
Compound (SMILES): CC(C)c1nsc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1
InChIKey: SQWMYPPYPVHAMR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 5.79, HBA 7, HBD 1, PSA 104.97, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: YUJJRWFLMGZDOR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 5.82, HBA 4, HBD 1, PSA 79.19, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ncn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: QKZQBUSQYUNZBI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.47, ALogP 5.63, HBA 6, HBD 1, PSA 104.97, QED 0.37
Compound (SMILES): COCc1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1-n1cc(Cl)cn1
InChIKey: GCCNVBHJDQNNKC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3800.14 nM (pChEMBL 5.420000076293945)
Descriptors: MW 501.98, ALogP 4.59, HBA 9, HBD 1, PSA 119.13, QED 0.37
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(Cc3ccc(Cl)cc3)n[nH]2)c(F)c1
InChIKey: YYCAQQASPFPTAD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3860.11 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.93, ALogP 4.84, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cc(N3CCOCC3)ncn2)cc1F
InChIKey: USRIIONRYIQMBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3900.32 nM (pChEMBL 5.409999847412109)
Descriptors: MW 567, ALogP 4.36, HBA 10, HBD 1, PSA 119.43, QED 0.35
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cnsn2)cc1C#N
InChIKey: GMGVKGOKYPCRKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3900.32 nM (pChEMBL 5.409999847412109)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: PLAYLBRPNURCIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 3980.16 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.52, ALogP 4.01, HBA 8, HBD 2, PSA 133.65, QED 0.45
Compound (SMILES): CCn1nc(-c2ccc(Oc3ccc(S(=O)(=O)Nc4ncc(F)s4)cc3C#N)c(F)c2)cc1C(F)(F)F
InChIKey: ZKJQOOULYKWGAX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4000.37 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.51, ALogP 5.79, HBA 8, HBD 1, PSA 109.9, QED 0.29
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ccncn2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: PDOXQHHAXHDTSO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 4160.06 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.47, ALogP 4.61, HBA 6, HBD 1, PSA 104.97, QED 0.48