lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIKey: MVRHUUSYWROLBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.54, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): CC(C)/C(=N\NC(N)=S)c1ccccc1
InChIKey: VMXPXGKCZXQSMZ-JLHYYAGUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubated for 72 hrs followed by substrate addition and measured after 30 mins
Measurement: IC50 < 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 221.33, ALogP 1.88, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): C/C(=N\NC(N)=S)c1cccs1
InChIKey: PJVHAJJEMJNPHN-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 199.3, ALogP 1.31, HBA 3, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)O
InChIKey: BQXDWZQXORQBLV-HLUWLTKXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 798.9, ALogP 5.82, HBA 11, HBD 5, PSA 201.54, QED 0.1
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5CCCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: YPCQBQGHTRNLNA-ZWWNSUONSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 887.05, ALogP 8.62, HBA 11, HBD 4, PSA 181.31, QED 0.11
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCC2)c(C)c1C
InChIKey: QRZXUUGUFFCWRJ-URLMMPGGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.77, ALogP 4.25, HBA 5, HBD 2, PSA 104.81, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCC2)c(C)c1C
InChIKey: QRZXUUGUFFCWRJ-VMPREFPWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 591.77, ALogP 4.25, HBA 5, HBD 2, PSA 104.81, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCCCC2)c(C)c1C
InChIKey: XKMVXVURNWQHFT-LQJZCPKCSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 641.83, ALogP 5.4, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N2CCCCC2)c(C)c1C
InChIKey: OYUAJBWWEBLIOG-QFIPXVFZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 2.64, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCN(C)CC2)c(C)c1C
InChIKey: NGYJFOOPIYTQES-QHCPKHFHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.68, ALogP 1.87, HBA 6, HBD 2, PSA 90.98, QED 0.52
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: MCGSMQKZGMDZFT-AEDYTTQKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.65, ALogP 6.13, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: GDLWJBJOVTYAJR-GSEXTUOBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.59, ALogP 5.52, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIKey: IFLRXULRZIQGMB-YEXUYRPESA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 357.5, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: NBAFBTBCPVIPLO-OCJYMVTRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: HSGQPXOPCPJENX-CCOWBORGSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: AJWNYCANTFUYEF-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: RUMIBZGNGQBYPD-DSSKCDFUSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: DDOSKJZAVXHTNA-SUPQUVAKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.58, ALogP 5.28, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: ZEKWXBFSCSXDLQ-NRMJQQDLSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.61, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: FHESLQGDLROIOJ-SSVLGJNASA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.63, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: JZCRAMPGFZJPOE-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.58, ALogP 5.12, HBA 3, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QKWOYWROMVNAEX-QKIIOBKNSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.62, ALogP 6.8, HBA 2, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QNJLKXCSRKQDKU-JQXPCOHGSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 525.59, ALogP 6.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-]
InChIKey: CAKRLTNLKHYGIV-DFXIHDQSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 529.55, ALogP 6.07, HBA 3, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: INWZAKHMWREXBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as conversion of [14C]-arachidonic acid to [14C]-prostaglandins preincubated for 17 mins by thin-layer chromatography analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.02, ALogP 6.35, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIKey: WEWPMAKQEUSKPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol mediated current amplitude at +80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 340.47, ALogP 5.41, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(OC)ccc3c1C2=O
InChIKey: AOOGMCLEQGVDGG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.51, ALogP 5.03, HBA 5, HBD 0, PSA 51.91, QED 0.55
Compound (SMILES): CCCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIKey: OIWFCYOSHRQTLV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 435.56, ALogP 5.81, HBA 5, HBD 0, PSA 51.91, QED 0.42
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(F)ccc3c1C2=O
InChIKey: BMFMCLIAGZMRNO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.47, ALogP 5.16, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(Br)ccc3c1C2=O
InChIKey: PTNFBCGJJTZYRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.38, ALogP 5.79, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(Cl)ccc3c1C2=O
InChIKey: PJJABYSQWLLZCV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.93, ALogP 5.68, HBA 4, HBD 0, PSA 42.68, QED 0.52
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(C(F)(F)F)ccc3c1C2=O
InChIKey: NLNVEQTXFMQFOE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.48, ALogP 6.04, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(Br)ccc3c1C2=O
InChIKey: HRRHNBAOOLQDSJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.4, ALogP 5.52, HBA 3, HBD 1, PSA 45.33, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc([N+](=O)[O-])ccc3c1C2=O
InChIKey: MVSVXPQPZLRUGH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.5, ALogP 4.67, HBA 5, HBD 1, PSA 88.47, QED 0.44
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(Cl)ccc3c1C2=O
InChIKey: CMXGMXGQJOXSFO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.95, ALogP 5.41, HBA 3, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BEDSGOCODTYQEM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.51, ALogP 4.63, HBA 4, HBD 1, PSA 69.12, QED 0.65
Compound (SMILES): CC1(C)c2cc(OCCN3CCS(=O)(=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: XBLAPMPMKLEWHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 463.56, ALogP 3.02, HBA 6, HBD 1, PSA 103.26, QED 0.64
Compound (SMILES): CC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JBVFMIKHPRYXDF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 387.44, ALogP 3.42, HBA 4, HBD 2, PSA 94.98, QED 0.67
Compound (SMILES): CC1(C)c2cc(OCCNC(N)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BGLYSKVZXDMUDZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.43, ALogP 2.96, HBA 4, HBD 3, PSA 121, QED 0.59
Compound (SMILES): CC1(C)c2cc(N3CCCCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: VQZFCYOTZLCUGN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.47, ALogP 4.9, HBA 3, HBD 1, PSA 59.89, QED 0.66
Compound (SMILES): CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BQCOOKAOMXIBEQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 371.44, ALogP 3.75, HBA 4, HBD 1, PSA 69.12, QED 0.71
Compound (SMILES): CC1(C)c2cc(N3CCC(O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: GLSLTGYOLWHGHV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.47, ALogP 3.87, HBA 4, HBD 2, PSA 80.12, QED 0.67
Compound (SMILES): CC1(C)c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: KNNQVOYZNULLOT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.55, ALogP 2.99, HBA 5, HBD 1, PSA 97.27, QED 0.65
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIKey: OJAQYCZSPRPJGR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.54, ALogP 4.44, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: YKKQUJHYJQWYHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): COC(=O)c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: RZBHGWRSDGWTIE-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 557.36, ALogP 5.03, HBA 7, HBD 0, PSA 86.55, QED 0.36
Compound (SMILES): O=C(O)c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SSWBFNLMBYZYTD-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.33, ALogP 4.95, HBA 6, HBD 1, PSA 97.55, QED 0.43
Compound (SMILES): Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: HWWOXEMWIWNSPE-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.34, ALogP 4.83, HBA 6, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: JQMOQZDUFOGXGS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 556.37, ALogP 5.21, HBA 6, HBD 1, PSA 89.35, QED 0.41
Compound (SMILES): CS(=O)(=O)N(c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F)S(C)(=O)=O
InChIKey: CUFDFHMLBZXTGU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 670.52, ALogP 3.97, HBA 9, HBD 0, PSA 131.77, QED 0.32
Compound (SMILES): O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: RSHXAPSCFMNFFQ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.32, ALogP 5.16, HBA 7, HBD 0, PSA 103.39, QED 0.29
Compound (SMILES): N#Cc1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: IIXOVOBRVAJKJD-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 524.33, ALogP 5.12, HBA 6, HBD 0, PSA 84.04, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc2c1OCC(=O)N2Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: LJTXTKYBYRLTEU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 577.41, ALogP 4.65, HBA 7, HBD 0, PSA 94.39, QED 0.39
Compound (SMILES): CC(Cc1nnc(CN2C(=O)COc3c(Cl)cc(Cl)cc32)n1CCC(F)(F)F)c1ccccc1
InChIKey: UTDOXXDCSICXHO-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.35, ALogP 5.81, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): CC(C)(Cc1nnc(CN2C(=O)COc3c(Cl)cc(Cl)cc32)n1CCC(F)(F)F)c1ccccc1
InChIKey: HDYAMFLHFYLCES-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 527.37, ALogP 5.98, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(COc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: IPVUVLXPSCDUAV-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 535.74, ALogP 5.7, HBA 6, HBD 0, PSA 69.48, QED 0.39
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(COCc2ccccc2)n1CCC(F)(F)F
InChIKey: TZWCPNRUHBEDRL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.32, ALogP 5.18, HBA 6, HBD 0, PSA 69.48, QED 0.41
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: ATXOMMBEQIPAPF-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.71, ALogP 5.78, HBA 5, HBD 0, PSA 60.25, QED 0.44
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F
InChIKey: GNELDGMRTGELTM-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.25, ALogP 4.52, HBA 6, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F
InChIKey: DGJTZRUKRISFCY-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.7, ALogP 5.18, HBA 6, HBD 0, PSA 73.14, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc(CN3C(=O)COc4c(Cl)cc(Cl)cc43)n2CCC(F)(F)F)cs1
InChIKey: BCLVNWONOUTPTI-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.31, ALogP 4.89, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2CC2c2ccccc2)n1CCC(F)(F)F
InChIKey: JEROQPSJIRUKDH-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.33, ALogP 5.73, HBA 5, HBD 0, PSA 60.25, QED 0.42
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2CCc3ccccc3C2)n1CCC(F)(F)F
InChIKey: BUHKRSAWQPIHBQ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.36, ALogP 5.74, HBA 5, HBD 0, PSA 60.25, QED 0.43
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(C2Cc3ccccc3C2)n1CCC(F)(F)F
InChIKey: KRMKGEWJCVTADC-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.33, ALogP 5.35, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F
InChIKey: NIEKJBWODUCWMK-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.81, ALogP 3.78, HBA 8, HBD 0, PSA 116.28, QED 0.39
Compound (SMILES): O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F
InChIKey: CYGGWTOVNXMRNL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-Glucose uptake using [14C]-methyl glucopyranoside after 60 mins by microbeta plate counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.25, ALogP 4.43, HBA 8, HBD 0, PSA 116.28, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCN(C)CC2)c(C)c1C
InChIKey: OQXDJAIBJBOXEG-DEOSSOPVSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.71, ALogP 2.26, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCC(C)CC2)c(C)c1C
InChIKey: WQFRKAUIFBSTDZ-VWLOTQADSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.72, ALogP 3.75, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c(C)c1C
InChIKey: FWDSJFDFQQPLFW-QHCPKHFHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 2.35, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(C)c1C
InChIKey: VYTGZTHGKWQSCL-NRFANRHFSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.63, ALogP 2.58, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCCN2CCN(C)CC2)c(C)c1C
InChIKey: MGMISNXERNNMPS-VWLOTQADSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 530.74, ALogP 2.61, HBA 6, HBD 1, PSA 82.19, QED 0.48
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCN(C)CC2)c(C)c1C
InChIKey: BALQDBLVCCRDSJ-QFIPXVFZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 473.64, ALogP 2.67, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIKey: NKYZPXWNGDIHCJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.67, ALogP 2.36, HBA 6, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIKey: LMOQRPKIDDELJS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 512.68, ALogP 3.18, HBA 7, HBD 1, PSA 83.88, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCN(C)CC3)c3ccccc32)c(C)c1C
InChIKey: JOJSTNFYLOFXMJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.61, ALogP 3.59, HBA 6, HBD 0, PSA 71.85, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3cc(C)ccc32)c(C)c1C
InChIKey: YUVVSNARIWMFSU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.61, ALogP 3.56, HBA 6, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(C(=O)N3CCCNCC3)c3cc(F)ccc32)c(C)c1C
InChIKey: PXMOMZIFWWUXHR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.57, ALogP 3.39, HBA 6, HBD 1, PSA 80.64, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: PNQGELHLYTXMRZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human vasopressin V1A receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 3.26, HBA 7, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: AVRCSHYHSGCUCL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.63, ALogP 3.19, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)NCCCN3CCN(C)CC3)c3cc(F)ccc32)c(C)c1C
InChIKey: JPVUCQHMDSKVDT-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 544.69, ALogP 3.25, HBA 7, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)N(C)CCc3ccccn3)c3cc(F)ccc32)c(C)c1C
InChIKey: KJRAPLHQNVKPNK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.63, ALogP 4.59, HBA 6, HBD 0, PSA 81.5, QED 0.34
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C
InChIKey: FLORIMHDFRZCJZ-FSRLHOSWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 657.84, ALogP 4.38, HBA 7, HBD 3, PSA 143.72, QED 0.22
Compound (SMILES): Nc1nc2c3ccccc3nc(-c3ccccc3Br)n2n1
InChIKey: BASODUAOIQBSDT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3ccccc3c3nc(N)nn23)cc1OC
InChIKey: NOHDPZFLUHWDMH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.34, ALogP 2.54, HBA 7, HBD 1, PSA 87.56, QED 0.62
Compound (SMILES): Nc1nc2c3ccccc3nc(-c3ccccc3)n2n1
InChIKey: YPGYUALAPJVOQN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human His6-tagged PDK1 using biotinylated PDKtide as substrate after 60 mins by topcount method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 261.29, ALogP 2.53, HBA 5, HBD 1, PSA 69.1, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c2nc(C)nn12
InChIKey: WDZXSSHLQJNDDR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.36, ALogP 2.24, HBA 7, HBD 0, PSA 69.38, QED 0.42
Compound (SMILES): Cc1nc2c3ccccc3[nH]c(=S)n2n1
InChIKey: PXJHVZHDQSVHSQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.27, ALogP 2.25, HBA 4, HBD 1, PSA 45.98, QED 0.59
Compound (SMILES): CSc1nc2ccccc2c2nc(C)nn12
InChIKey: OVFACMHMRBUIMH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 230.3, ALogP 2.31, HBA 5, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): CCSc1nc2ccccc2c2nc(C)nn12
InChIKey: CCPVGWJWOWFLEG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.32, ALogP 2.7, HBA 5, HBD 0, PSA 43.08, QED 0.51
Compound (SMILES): Cc1nc2c3ccccc3nc(SCC(N)=O)n2n1
InChIKey: DHLYRVDNILSULT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 273.32, ALogP 1.16, HBA 6, HBD 1, PSA 86.17, QED 0.57
Compound (SMILES): Cc1nc2c3ccccc3nc(SCC#N)n2n1
InChIKey: FEYUFPIHTRMMSZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 255.31, ALogP 2.2, HBA 6, HBD 0, PSA 66.87, QED 0.52
Compound (SMILES): Cc1nc2c3ccccc3nc(SCC(=O)N3CCOCC3)n2n1
InChIKey: PWJFBLZJQQGUAX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 343.41, ALogP 1.54, HBA 7, HBD 0, PSA 72.62, QED 0.53
Compound (SMILES): Cc1nc2c3ccccc3nc(SCCN3CCOCC3)n2n1
InChIKey: OPGRUAIUAPJSAZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.43, ALogP 2.01, HBA 7, HBD 0, PSA 55.55, QED 0.54
Compound (SMILES): N#CCSc1nc2ccccc2c2ncnn12
InChIKey: SMHLHNFCSXAXPO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 241.28, ALogP 1.89, HBA 6, HBD 0, PSA 66.87, QED 0.51
Compound (SMILES): N#CCSc1nc2ccccc2c2nc(CO)nn12
InChIKey: QLAXUCOQMRWZTF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.31, ALogP 1.39, HBA 7, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): N#CCSc1nc2ccccc2c2nc(/C=N/O)nn12
InChIKey: WTWJZHUHIFMQQO-VGOFMYFVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.3, ALogP 1.7, HBA 8, HBD 1, PSA 99.46, QED 0.26
Compound (SMILES): CO/N=C\c1nc2c3ccccc3nc(SCC#N)n2n1
InChIKey: KNANSZJJGZAEOO-NVNXTCNLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.33, ALogP 1.87, HBA 8, HBD 0, PSA 88.46, QED 0.32
Compound (SMILES): Cc1nc2c3c(F)cccc3nc(SCC#N)n2n1
InChIKey: COLOYXOZDPZZHR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.3, ALogP 2.34, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3cc(F)ccc3nc(SCC#N)n2n1
InChIKey: DOUPGFBCBRRWJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 273.3, ALogP 2.34, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3ccc(F)cc3nc(SCC#N)n2n1
InChIKey: CUUVRGIJGMPQNM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.3, ALogP 2.34, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3cccc(F)c3nc(SCC#N)n2n1
InChIKey: ZHQYJTOQFNVJPO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 273.3, ALogP 2.34, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): Cc1nc2c3c(C)cccc3nc(SCC#N)n2n1
InChIKey: OFDZIJGRJWOPQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 269.33, ALogP 2.51, HBA 6, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cncc(CO)c2)CC1c1c(O)cccc1F
InChIKey: APZZHIYPJAKFLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.58, ALogP 4.74, HBA 7, HBD 3, PSA 98.05, QED 0.36
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(N)c3)CC2c2c(O)cccc2F)s1
InChIKey: XJXZYNPPFGRNGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.56, ALogP 4.69, HBA 7, HBD 3, PSA 117.83, QED 0.38
Compound (SMILES): Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3c(O)cccc3F)C2)c1
InChIKey: UFIWUHFXVKKRTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.51, ALogP 4.62, HBA 7, HBD 2, PSA 104.7, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2cccc3c2CCNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: PWROUUBRSWTXND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 2, PSA 77.82, QED 0.4
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIKey: YVQIENVMTFVCQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.54, ALogP 5.82, HBA 5, HBD 1, PSA 65.79, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cs1
InChIKey: ULBISZSIVFWUTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.56, ALogP 5.27, HBA 7, HBD 1, PSA 78.68, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIKey: IUFHFMCUUCDKCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.51, ALogP 4.24, HBA 7, HBD 1, PSA 83.61, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc(CO)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: KRDKITRDISDJDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.54, ALogP 5, HBA 6, HBD 2, PSA 86.02, QED 0.44
Compound (SMILES): NCc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c1
InChIKey: AWKYBQKEOZWDCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIKey: ZHTGLEKJMOFFQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MODIKXRYJSEPRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.65, ALogP 6.1, HBA 6, HBD 1, PSA 69.03, QED 0.34