lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1N2C
InChIKey: LXTKNVLLWOLCOV-TZMCWYRMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 262.31, ALogP 1.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChIKey: DSQSAHYPEXEBHJ-ZFWWWQNUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 276.34, ALogP 2.25, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C
InChIKey: AGOPIOMWLMAZHS-ICSRJNTNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.41, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccnc(Cl)c2)cc1
InChIKey: PCMWSMMFLPUBKG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.85, ALogP 3.53, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2csc(Cl)c2)cc1
InChIKey: HIKCEIZHQIIQHG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.89, ALogP 4.2, HBA 6, HBD 3, PSA 89.85, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1
InChIKey: METZMOSXHVEBIA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.38, ALogP 4.21, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(C(F)(F)F)cc3)cc2)c(COCc2ccccc2)n1
InChIKey: RVCXILYFOWJXDJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 479.51, ALogP 5.66, HBA 6, HBD 3, PSA 99.08, QED 0.3
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3csc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIKey: FQUNLLIRLOFAFL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.98, ALogP 5.35, HBA 7, HBD 3, PSA 99.08, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: HYWIRHSWNFASLU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.38, ALogP 4.51, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: JUJSXTHOUVCQGB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.35, ALogP 5.22, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cc1cc2c(cc1C)C(=O)OC(CCN(C)C)(c1ccc(Cl)cc1)C2
InChIKey: OXMQICCFMKUBIT-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.88, ALogP 4.52, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: MOYAAQYNFRRWSY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 441.54, ALogP 4.65, HBA 7, HBD 3, PSA 108.31, QED 0.35
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: DVVRFOFXTWNJKJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.86, ALogP 4.14, HBA 5, HBD 3, PSA 89.85, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(N3CCCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: ATEVJIZSYFNEAX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 543.71, ALogP 6.07, HBA 5, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1
InChIKey: PBINSYAGPJRURP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 431.95, ALogP 3.54, HBA 7, HBD 3, PSA 123.99, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Br)c1
InChIKey: MQXFABSPVUDYEU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.4, ALogP 3.65, HBA 7, HBD 3, PSA 123.99, QED 0.5
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: WUAICMBTLZKROR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 411.53, ALogP 2.91, HBA 7, HBD 2, PSA 115.2, QED 0.64
Compound (SMILES): Cc1c(O)cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc12
InChIKey: GMTHPLGOUPKAFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1c2c(O)c(I)c(O)cc2ncn1-c1ccc(O)cc1
InChIKey: FUWLQYUIXLVECC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.14, ALogP 2.11, HBA 6, HBD 3, PSA 95.58, QED 0.55
Compound (SMILES): CCCc1c(O)cc2ncn(-c3ccc(O)cc3)c(=O)c2c1O
InChIKey: ARQDNUCTLULQBK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 7305 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.32, ALogP 2.46, HBA 6, HBD 3, PSA 95.58, QED 0.69
Compound (SMILES): O=c1c2ccc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: NECCEJFVHJYYDA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 8609 nM (pChEMBL 5.070000171661377)
Descriptors: MW 254.25, ALogP 1.8, HBA 5, HBD 2, PSA 75.35, QED 0.69
Compound (SMILES): COc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: VHZMSDGAAMARIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 8506 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIKey: QYYBLDFJIHIIFI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.58, ALogP 8.49, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: NLWCQULRIYJSJI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 662.76, ALogP 7.62, HBA 6, HBD 1, PSA 104.97, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: JGEPIEFNRYBGEJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 362.86, ALogP 4.59, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CO)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: PDRVOVGGVWYEHZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.63, ALogP 4.96, HBA 5, HBD 2, PSA 102.31, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: UVAXHKJNONGESN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.59, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.24
Compound (SMILES): N#Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: XRRKCZCIDGLMFZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 73677 nM (pChEMBL 4.130000114440918)
Descriptors: MW 279.25, ALogP 1.67, HBA 6, HBD 2, PSA 99.14, QED 0.71
Compound (SMILES): O=c1c2c(OS(=O)(=O)C(F)(F)F)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: BBDMJGPZMMWAJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 11979 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.31, ALogP 2.03, HBA 8, HBD 2, PSA 118.72, QED 0.51
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MMOVQWBRRNCTJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CN(C)CCC(OC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: INJCGKXCJYIXOV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.83, ALogP 5.6, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)NC(CCN(C)C)c2ccc(Cl)cc2)c1
InChIKey: GKCBYQDOKZXTMJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.87, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: UCQSXILHUFDFIN-LEXBAXLGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1430.66
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: JBMFNWZNPYWTFH-BYFDOJDOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1374.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: PWWDFRZRXPLJAN-WKRCXCSHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(CO)CC1
InChIKey: KHVDQCLELPNWCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.42, ALogP 2.45, HBA 5, HBD 2, PSA 61.28, QED 0.87
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(C(F)(F)F)CC1
InChIKey: YHGJKEPHPBNDOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 340.39, ALogP 4.02, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(F)(F)CC1
InChIKey: FLWJLPFBCQASMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.38, ALogP 3.47, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C#N)cc2)cc1
InChIKey: FXWGMDQMRCPBHI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.42, ALogP 3.35, HBA 6, HBD 3, PSA 113.64, QED 0.65
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): COc1ccc2nccc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: BKFFZXVHNBFKOA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.47, ALogP 4.05, HBA 6, HBD 1, PSA 55.85, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CCCC3)cc2c1
InChIKey: LUDDAWLMHRIEHA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.54, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): Oc1ccc(-c2coc3cc(O)cc(O)c3c2=S)cc1
InChIKey: RPDMOSIZAIBSRV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 286.31, ALogP 3.95, HBA 5, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: FLDYOAPQWUARBK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 366.91, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: UNNVAVXBYOPNHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.38, ALogP 4.21, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CC(C)(C)NCCCCCc1c[nH]cn1
InChIKey: AFJWXHZYSMRBOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 209.34, ALogP 2.51, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCCNC2CCCC2)c[nH]1
InChIKey: ZHNRRDSCSQZYAU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 221.35, ALogP 2.65, HBA 2, HBD 2, PSA 40.71, QED 0.69
Compound (SMILES): CNc1cccc(NC(=O)C[C@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NFNSLUVCTGTZGY-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.66, ALogP 5.46, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): N#Cc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: GVRGGYIFRFDABU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.52, ALogP 4.51, HBA 7, HBD 3, PSA 122.87, QED 0.37
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1
InChIKey: GABJTGFJNPTOCB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.35, ALogP 5.22, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Fc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: HZJPBOLTWHOKEL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 316.34, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: GUDDSFDGSKXACG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522.58, ALogP 7, HBA 6, HBD 1, PSA 90.13, QED 0.25
Compound (SMILES): CN(C)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: RAOPPBQATVHDJR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.67, ALogP 5.53, HBA 5, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): CC(C)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: VMRIQAPFNJVYQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.43, ALogP 5.32, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(N)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: VGDOYYSGPWWLOC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.62, ALogP 5.05, HBA 5, HBD 2, PSA 108.1, QED 0.55
Compound (SMILES): CN(C)CC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: JXJCJZNVWYQHIF-HSZRJFAPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NREVZZLRLIFPFR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.5, ALogP 2.89, HBA 7, HBD 3, PSA 123.99, QED 0.58
Compound (SMILES): O=C(NCc1cccs1)C(=O)c1c[nH]c2ccccc12
InChIKey: HKLYSMOJETWKPG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.34, ALogP 2.73, HBA 3, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): N#Cc1cccc(C2=CC(N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
InChIKey: VTYHUUVATIQVFT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.42, ALogP 6.04, HBA 3, HBD 1, PSA 59.37, QED 0.56
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)O)c2ccc3ccccc3c21
InChIKey: JDBLOSLZCJNMOD-QCWHUYCXSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1595.77
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)O)c2ccc3ccccc3c21
InChIKey: RXCTZKKSKSPTFA-PRPZEPFNSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2579.77
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)C(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)O)c2ccc3ccccc3c21
InChIKey: GOWQHAYGNUHKIR-SESQYOPQSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1924.09
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)C(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(N)=O)C(=O)O)c2ccc3ccccc3c21
InChIKey: ZQQKMIYGRGPTIR-LKERAZDISA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3236.43
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1cccc(O)c1
InChIKey: AMHZSUNTLRXYDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 3842 nM (pChEMBL 5.420000076293945)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: DOUXTGIGMBPSOB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.63, ALogP 5.48, HBA 5, HBD 1, PSA 91.31, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: QGAVDJOAEACFHM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 346.86, ALogP 4.89, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccccc1
InChIKey: LUBZIRZXRMLBKH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 18472 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.25, ALogP 1.8, HBA 5, HBD 2, PSA 75.35, QED 0.69
Compound (SMILES): Cc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: HWVMDDZTSAEFOA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 11371 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): CCCCCCCCCCCc1cccn1C1c2ccccc2CCc2ccccc21
InChIKey: FNFZUSZZMXROSN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.65, ALogP 8.3, HBA 1, HBD 0, PSA 4.93, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: DVFKNTWLTRDSFR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity for CCK2 receptor assessed by inhibition of pentagastrin-stimulated acid secretion in perfused rat stomach
Measurement: Kd = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 490.6, ALogP 5.17, HBA 5, HBD 2, PSA 102.31, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc2c1
InChIKey: QAYMSXNVKFSOST-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 9525 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): C(=C1c2ccccc2CCc2ccccc21)c1ccccc1
InChIKey: VANWUZCCKGBSMP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 5.37, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CCc1ccccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: OEIVJXOFEQCAPX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.87, ALogP 4.75, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(n1cccc1)c1cccnc1CC2
InChIKey: WFMIHCHPQSNNLU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.37, ALogP 3.93, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)cc3)c2cc1OC
InChIKey: ATWXIAXXSMESBD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.53, ALogP 5.17, HBA 6, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CN(C)CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: JXJCJZNVWYQHIF-QHCPKHFHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)c1C
InChIKey: GZRCSMMFRAKPDS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 345.87, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1cccc(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)c1C
InChIKey: CCGBEOMIXLDOTG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 361.87, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CN(C)CC[C@H](NC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: OELIFPAOPLPFNT-NRFANRHFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.89, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCc1ccccc1C(=O)N[C@@H](CCN(C)C)c1ccc(Cl)cc1
InChIKey: ZOQZOOMQYNYVEP-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.89, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: ZEZHVLKHFYAVTB-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1c(Cl)cccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: CTSVAXKMMQVKRO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.29, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Clc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: PVKJNTCPPZSQAF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.79, ALogP 4.85, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1CN1CCOCC1
InChIKey: NBCFKFUKUXVZQS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.53, ALogP 3.06, HBA 5, HBD 2, PSA 83.03, QED 0.62
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1O2
InChIKey: ZEZHVLKHFYAVTB-GXTWGEPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: JZMKNXICJRCGJX-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1O2
InChIKey: JZMKNXICJRCGJX-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCC5CCN(C)CC5)c(C)c34)ccc2[nH]1
InChIKey: DGPAWMWBQNMPFK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.52, ALogP 4.87, HBA 6, HBD 1, PSA 67.68, QED 0.47
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCN5CCCC5)c(C)c34)ccc2[nH]1
InChIKey: BOXUVZUCCJGJJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.49, ALogP 4.62, HBA 6, HBD 1, PSA 67.68, QED 0.44
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: SAGZIBJAQGBRQA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.49, ALogP 4.11, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1
InChIKey: JFEVDWTYRZEZLZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.52, ALogP 4.45, HBA 5, HBD 1, PSA 84, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCO[C@@H]2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1
InChIKey: KIHMJDSKWULNPW-ISKFKSNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.05, ALogP 5.16, HBA 4, HBD 1, PSA 62.61, QED 0.57
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1
InChIKey: KIHMJDSKWULNPW-VWNXMTODSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 498.05, ALogP 5.16, HBA 4, HBD 1, PSA 62.61, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1
InChIKey: KGTWDYAHTNDESB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.49, ALogP 4.57, HBA 5, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]2C3)c1
InChIKey: ZZNTUEIYDXJFLU-GNKBHMEESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.44, ALogP 5.92, HBA 3, HBD 1, PSA 59.37, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(O)C1C1c2ccccc2C=Cc2ccccc21
InChIKey: IPZYFGSKGGEOJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.41, ALogP 4.85, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: PEPJPELNFRAZNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR alpha phosphorylation in G292 cell
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.47, ALogP 4.71, HBA 7, HBD 2, PSA 111.67, QED 0.43
Compound (SMILES): c1nc(CCCCCN2CCCCC2)c[nH]1
InChIKey: LOULPFANPPCWQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.35, ALogP 2.61, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): c1nc(CCCCCN2CCCCCC2)c[nH]1
InChIKey: ZNBGWUKXSAVPOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.37, ALogP 3, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: HEBHCFBJADOQGR-FNTCZAEUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1388.58
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: KTBHFKXUIQPWNG-IQMYXQEDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1382.55
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC1c3ccccc3C=Cc3ccccc31)C2
InChIKey: RQORBEVMVRZOCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 346.49, ALogP 5.05, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C1=C(c2cccnc2)Cc2ccccc21
InChIKey: NNEAKBWZBQOQDH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 193.25, ALogP 3.18, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)CCc2ccccc21
InChIKey: AXLDMZNUHQOZFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C=C(c1cccnc1)C2
InChIKey: KPJYOCDWGFDTFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 5684 nM (pChEMBL 5.25)
Descriptors: MW 223.28, ALogP 3.19, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCC(c1cccnc1)=C2
InChIKey: WUTGTMFGCHNUET-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 11B1 cells
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCO[C@H]2N3C)cc1
InChIKey: NPANUSRHFVUOKM-IFMALSPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.46, ALogP 4.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cn1ccnc1C(O)C=C(c1ccccc1)c1ccccc1
InChIKey: ZNOUJOFQAABUAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.37, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2CCc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: KMTLDHCLGFVLKS-YJTHVKAPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 547.78, ALogP 5.75, HBA 4, HBD 3, PSA 81, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-n1cnc2cc(O)cc(O)c2c1=O
InChIKey: RUOKOUOWCMEZBT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(Cl)c1
InChIKey: HTOWRTLEFOVCHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 7211 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccncc3)cc2)c(COCc2ccccc2)n1
InChIKey: HDJPAPNEPOKPQG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 412.5, ALogP 4.03, HBA 7, HBD 3, PSA 111.97, QED 0.4
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)s3)cc2)c(COCc2ccccc2)n1
InChIKey: ALMNUCWWJJTEKG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 451.98, ALogP 5.35, HBA 7, HBD 3, PSA 99.08, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: TZDXLIQUSURUGI-YZZWYCSHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1300.49
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: QEHVZVCJXAKAKV-MFFHNYNSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 PPIase Activity by protease free PPIase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1300.47
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIKey: RXJCQXFHLUPFNH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.51, ALogP 4.64, HBA 6, HBD 3, PSA 99.08, QED 0.39
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: FJFWCDMEWCQQSI-VRLANRMWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity assessed by differentiation of 1,25-D3-induced HL60 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.71, ALogP 4.91, HBA 4, HBD 3, PSA 81, QED 0.52