lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2c(n1CCO)=CC(OCCCn1cccc1)C(O)(O)C=2
InChIKey: KZUUCZQIQMISKO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 548, ALogP 1.37, HBA 8, HBD 4, PSA 125.95, QED 0.15
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: BCCHQHOOYJQSLX-FCDQGJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 1.47, HBA 7, HBD 0, PSA 77.92, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: HYPUHSGNLALOQK-HIXSDJFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 1.86, HBA 7, HBD 0, PSA 77.92, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: XARZDOMMXPFIPT-NJNXFGOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.58, ALogP 2.25, HBA 7, HBD 0, PSA 77.92, QED 0.42
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PGTQCTFVHYAZLD-XTCLZLMSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.6, ALogP 2.64, HBA 7, HBD 0, PSA 77.92, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCn3cccc3)cc2n1CCO
InChIKey: WPMKFUJDZWDNDB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.98, ALogP 4.97, HBA 7, HBD 3, PSA 105.72, QED 0.19
Compound (SMILES): Cn1c2cc(SCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZIGOOHUOLLLDNS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.02, ALogP 6.23, HBA 6, HBD 2, PSA 76.26, QED 0.16
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)C)s2)CC1
InChIKey: XLJFULQAAGDHQA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 282.46, ALogP 1.78, HBA 5, HBD 0, PSA 22.61, QED 0.79
Compound (SMILES): Br.CCCN(C)CCc1cnc(N2CCN(CCC)CC2)s1
InChIKey: QFPREIIVBRSVEP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 310.51, ALogP 2.56, HBA 5, HBD 0, PSA 22.61, QED 0.74
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(O)cc43)C2=O)CC1
InChIKey: MPQQCGOFEJUTCO-RELWKKBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 1.17, HBA 7, HBD 1, PSA 88.92, QED 0.55
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIKey: HCCQMWRXEKOJGI-PTGBLXJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.94, ALogP 2.12, HBA 6, HBD 0, PSA 68.69, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PDIVTNPHINYKJK-FCDQGJHFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.52, ALogP 1.77, HBA 6, HBD 0, PSA 68.69, QED 0.53
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(C(N)=O)cc43)C2=O)CC1
InChIKey: KKLNPRCVCJWFJT-HKOYGPOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.52, ALogP 0.56, HBA 7, HBD 1, PSA 111.78, QED 0.49
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: UZTXEZNCFUKJSZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.26, ALogP 1.92, HBA 4, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCO
InChIKey: VOHWBQLPPKZDKQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.28, ALogP 1.38, HBA 5, HBD 3, PSA 91.56, QED 0.62
Compound (SMILES): Cn1c2cc([S+]([O-])CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: FMCCVTFUOPGACL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.02, ALogP 5.24, HBA 6, HBD 2, PSA 99.32, QED 0.23
Compound (SMILES): Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: AZMMYOSJQFVWKQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.01, ALogP 4.02, HBA 7, HBD 3, PSA 122.43, QED 0.28
Compound (SMILES): Cn1c2cc(C(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: POCIFVRYGQKGFJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.95, ALogP 4.47, HBA 6, HBD 3, PSA 105.36, QED 0.3
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)Cc3ccccc3)s2)CC1
InChIKey: QFIWXNTZRKVEQP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 358.56, ALogP 3.35, HBA 5, HBD 0, PSA 22.61, QED 0.72
Compound (SMILES): Br.CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
InChIKey: YILFCTILVIWLHK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as histamine-induced contractions
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN(C)C
InChIKey: SVMXCMXOKKBEET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.41, ALogP 0.58, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: BLIXJOMEXWRBCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 1.36, HBA 8, HBD 1, PSA 94.38, QED 0.61
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCCC1
InChIKey: UDUDPDCSVFAFFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.48, ALogP 1.5, HBA 8, HBD 1, PSA 94.38, QED 0.66
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: BLMAEUFVWGPBQK-FCDQGJHFSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.51, ALogP 2.71, HBA 6, HBD 0, PSA 74.68, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: BPXSRCRJMMFZMM-HIXSDJFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 428.53, ALogP 3.1, HBA 6, HBD 0, PSA 74.68, QED 0.47
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: CGWWYJGUSQNHBU-NJNXFGOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.56, ALogP 3.49, HBA 6, HBD 0, PSA 74.68, QED 0.43
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: QNGOGRWIZKPKHV-XTCLZLMSSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.59, ALogP 3.88, HBA 6, HBD 0, PSA 74.68, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-AKZNPFCJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-ZQGJOIPISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-YSFPZDHXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-YLRKEXAFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-YSFPZDHXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1
InChIKey: FBFLGERGLQVEPE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 337.4, ALogP 4.31, HBA 4, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: UUEPOYYXFQQVJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.52, ALogP 1.54, HBA 7, HBD 3, PSA 182.33, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: FKUXHXTYZGJMGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 484, ALogP 2.68, HBA 5, HBD 3, PSA 139.19, QED 0.49
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: MJLVOIVXLAWOLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 528.45, ALogP 2.79, HBA 5, HBD 3, PSA 139.19, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIKey: NFDAXVLLAADPOQ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.41, ALogP 4.36, HBA 5, HBD 3, PSA 93.03, QED 0.36
Compound (SMILES): NC[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: RPLOLSBTEYRLOE-ZDUSSCGKSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: MVWYIUZSZIETFZ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-QMIVOQANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-QJFGALSTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-QMIVOQANSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-FQKPHLNHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-ZGQBOVLHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-DOTOQJQBSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2111 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.25
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(C)=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: WBPLJGAAZCZXSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 26.96 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.64, ALogP 5.48, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C
InChIKey: XSDWSIBQQPTUOF-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 582.67, ALogP 5.06, HBA 5, HBD 4, PSA 93.7, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC
InChIKey: GKNLPEWXTIMDRO-LBNVMWSVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 598.67, ALogP 4.76, HBA 6, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C
InChIKey: GYMHELIUJKCORO-MFMCTBQISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 632.75, ALogP 4.87, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC
InChIKey: GDPXKICHFRFONP-LITSAYRRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 648.75, ALogP 4.57, HBA 7, HBD 4, PSA 120, QED 0.21
Compound (SMILES): CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JTMOMHWUYKYKBN-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: BJAZGJCGTUFTCO-BHBYDHKZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 592.66, ALogP 5.3, HBA 5, HBD 3, PSA 86.6, QED 0.22
Compound (SMILES): CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: MHUJDBRPTZFLGV-LMSSTIIKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 592.66, ALogP 5.37, HBA 4, HBD 4, PSA 97.46, QED 0.19
Compound (SMILES): CCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JWSLPJZVLFZEJV-LITSAYRRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: WJVIKTWKVRMSDW-RPLLCQBOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 594.64, ALogP 4.09, HBA 7, HBD 3, PSA 112.38, QED 0.24
Compound (SMILES): CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LETZXDGOOFGVHV-MFMCTBQISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 606.69, ALogP 5.38, HBA 5, HBD 3, PSA 86.6, QED 0.21
Compound (SMILES): CCc1coc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LXQLUGGTPKXSBK-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 593.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.81, QED 0.21
Compound (SMILES): CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: YDNCUOPJVVQEMT-MFMCTBQISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 14390 nM (pChEMBL 4.840000152587891)
Descriptors: MW 604.67, ALogP 5.43, HBA 5, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
InChIKey: RQAUBIXATGJXNE-LBNVMWSVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 23990 nM (pChEMBL 4.619999885559082)
Descriptors: MW 571.68, ALogP 2.98, HBA 7, HBD 4, PSA 128.69, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: LQKSXPXJHUCHMO-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 646.78, ALogP 5.29, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YNNNGZRXTAOFAM-URLMMPGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 35480 nM (pChEMBL 4.449999809265137)
Descriptors: MW 576.72, ALogP 2.81, HBA 8, HBD 4, PSA 147.45, QED 0.26
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12
InChIKey: UKYMHVBZOSPIOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C=C(CO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: KTKCXWRXASRRSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.58, ALogP 3.98, HBA 5, HBD 6, PSA 165.6, QED 0.18
Compound (SMILES): C=C(CCO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: BUIUMQPEDCQMFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 56.22 nM (pChEMBL 7.25)
Descriptors: MW 528.61, ALogP 4.37, HBA 5, HBD 6, PSA 165.6, QED 0.16
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc(N)[nH]1
InChIKey: VPYFFIZLDRLOFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.21, ALogP 1.06, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation activity at mGlu5 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ncccn2)c1
InChIKey: GHGMWMJKRGZKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at mGlu2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1-mediated efflux transfected in HEK293 cells assessed as accumulation of fluorescent dye by calcein-AM dye based FACS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: NDXKHAPOIIBQOC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 500.6, ALogP 4.93, HBA 4, HBD 5, PSA 145.37, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: JUSNXCIZGYMOPC-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FLIPR assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): OCCNc1ncnc2[nH]cnc12
InChIKey: QFSMBOBIZVSDLV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 179.18, ALogP -0.24, HBA 5, HBD 3, PSA 86.72, QED 0.6
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(C(O)CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: PVBZWKGRSQGPPR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 518.57, ALogP 3, HBA 6, HBD 7, PSA 185.83, QED 0.16
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): Br.COC(=O)C1=CCCN(C)C1
InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
InChIKey: QKKRBNPMUBNTPA-GHCWVHGPSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G by spectrofluorimetry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 602.81, ALogP 9.06, HBA 6, HBD 3, PSA 111.9, QED 0.08
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: OCNKSJHQWUSIRB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 14.99 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.65, ALogP 5.7, HBA 5, HBD 5, PSA 145.37, QED 0.14
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccco3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: BQDYQUZLQVWWMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: QAIZMIBCSNGQKN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 16.07 nM (pChEMBL 7.789999961853027)
Descriptors: MW 524.58, ALogP 5.23, HBA 5, HBD 5, PSA 158.51, QED 0.15
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse GST-fused VEGFR2 expressed in Sf9 insect cells after 20 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NTXYYNYODFLYGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QAMSRCBRYCCTDQ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.37, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)c([C@@H]3CNCC[C@H]3F)c2c1
InChIKey: ITBKCDFUYADWSI-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: PAVYFSUMGRBRPZ-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: KVZUKTSYJONTHS-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIKey: BCJMNZRQJAVDLD-CQRYIUNCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.4, ALogP 0.17, HBA 7, HBD 2, PSA 96.3, QED 0.39
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1
InChIKey: KBFUQFVFYYBHBT-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of IK1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3nccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JHMLZMRJAKCEAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 541.63, ALogP 5.1, HBA 6, HBD 5, PSA 158.26, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(Cc3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: ZTMVWIJIHZGCIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 42.12 nM (pChEMBL 7.380000114440918)
Descriptors: MW 554.67, ALogP 5.63, HBA 5, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: REKBLSLNDZXMEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIKey: WVBRMLHZEWHOPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.33, ALogP 6.17, HBA 4, HBD 0, PSA 50.49, QED 0.44
Compound (SMILES): Cc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CYHSJMXZGJNACF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 477.85, ALogP 6.61, HBA 4, HBD 0, PSA 33.42, QED 0.4
Compound (SMILES): Fc1cccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c12
InChIKey: KFEAQGNOINWFSL-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2c(Cl)cccc12
InChIKey: BTWSXWRYWXPDBK-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccc4ccccc34)[nH]c2c1
InChIKey: XWGNKABGVNJFEL-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccc4ccccc4c3)[nH]c2c1
InChIKey: DAUSNPVLXKKGNQ-WOJBJXKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.42, ALogP 5.54, HBA 1, HBD 2, PSA 27.82, QED 0.48
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccnc3)[nH]c2c1
InChIKey: CHURMCWBVMVAMK-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.35, ALogP 3.78, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RSIRPNPAPRYLFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.67, ALogP 5.19, HBA 6, HBD 6, PSA 165.6, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JSMHBBVRPWBLOR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 595.68, ALogP 6.51, HBA 6, HBD 5, PSA 194.13, QED 0.04
Compound (SMILES): CC(C)NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: JBCISKARNROCAA-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.64, ALogP 5.74, HBA 4, HBD 3, PSA 73.47, QED 0.37
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): CCc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VAFRFEYFESMIGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 491.88, ALogP 6.86, HBA 4, HBD 0, PSA 33.42, QED 0.37
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccsc3)[nH]c2c1
InChIKey: GVERGJNQZKUDON-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.39, ALogP 4.45, HBA 2, HBD 2, PSA 27.82, QED 0.72