lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)c1
InChIKey: ZXXBEWROHLLHGB-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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.87, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NTPIPONALYREJR-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 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.6, ALogP 4.98, HBA 5, HBD 2, PSA 94.11, QED 0.48
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3cnc4ccccc4c3)cc2)c(COCc2ccccc2)n1
InChIKey: MGHLQXSUSIVMRA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 462.56, ALogP 5.19, HBA 7, HBD 3, PSA 111.97, QED 0.29
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(CCc2ccccc2)n1
InChIKey: GWZJEFHVGSPENX-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 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 429.95, ALogP 5.36, HBA 5, HBD 3, PSA 89.85, QED 0.37
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCNS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIKey: SJTJWXRSXLQPEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.49, ALogP 3.08, HBA 7, HBD 2, PSA 110.61, QED 0.4
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NHIZLAOLZXNORC-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 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 503.65, ALogP 5.51, HBA 5, HBD 2, PSA 94.11, QED 0.52
Compound (SMILES): CCCCNCCCCc1c[nH]cn1
InChIKey: WXQZQMBHXNYUDM-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): CC(C)CNCCCCc1c[nH]cn1
InChIKey: WZFHAECSSWEURN-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 195.31, ALogP 1.98, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): CC(C)(C)NCCCCc1c[nH]cn1
InChIKey: PYTFAGDLBOIDSO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.31, ALogP 2.12, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCNC2CCCC2)c[nH]1
InChIKey: AVZAABIFUPTQRO-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 207.32, ALogP 2.26, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: JBGGGNZLOWMARA-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 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 540.67, ALogP 5.65, HBA 6, HBD 1, PSA 99.9, QED 0.42
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIKey: MOFWLTYYTPWVCA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.51, ALogP 4.55, HBA 8, HBD 3, PSA 142.22, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: AMXPCCCIUNIREO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.6, ALogP 4.04, HBA 8, HBD 3, PSA 133.22, QED 0.32
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](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)(C)C)[C@H](C)OP(=O)(O)O
InChIKey: FPLZMNPIKVRWQD-HLLCLACBSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1272.43
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](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)(O)O
InChIKey: DZRJDUPGBGLRKA-YONQOZNXSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1312.5
Compound (SMILES): c1nc(CCCCNC2CCCCC2)c[nH]1
InChIKey: MJTKHTWGWXGNME-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 = 100 nM (pChEMBL 7)
Descriptors: MW 221.35, ALogP 2.65, HBA 2, HBD 2, PSA 40.71, QED 0.73
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@](Cc1ccccc1)(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)C(C)(C)C
InChIKey: JMLWCPILRYLYNO-MXDNZSAHSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1362.56
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](Cc1cccs1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: VXEQSWJHDVAJHO-KXHFSTKHSA-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1338.52
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: AIRNJEHUGNISQI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 312.29, ALogP 1.9, HBA 4, HBD 3, PSA 120.89, QED 0.29
Compound (SMILES): CC(C)CN1CCN(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]23)CC1
InChIKey: LMVPVMRVMHDAFR-YQKLYGQBSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.66, ALogP 5.94, HBA 4, HBD 1, PSA 62.61, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: RHDRWCGVMYVILD-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 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.63, ALogP 5.78, HBA 4, HBD 1, PSA 82.08, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: JQQYUOWDFUWBPW-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.84, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: KFLKTGXRCNNVMN-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 490.59, ALogP 4.01, HBA 8, HBD 2, PSA 130.42, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(N3CCOCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: OBZIUHFMJQXWSI-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 559.71, ALogP 5.3, HBA 6, HBD 1, PSA 94.55, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCCCN4CCOCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)c1
InChIKey: DJCLUEPPIAINHK-OROMBRFGSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 544.59, ALogP 5.78, HBA 4, HBD 1, PSA 68.6, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccncc1)=C2
InChIKey: QCWIENOGGDTTEN-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 = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): C1=C(n2ccnc2)Cc2ccccc21
InChIKey: VIJOGXCGVQRAPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 182.23, ALogP 2.44, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): C1=C(n2ccnc2)CCc2ccccc21
InChIKey: DHUCLDOIXQGVDQ-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 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 196.25, ALogP 2.83, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCC(n1ccnc1)=C2
InChIKey: MQEMKMXSOMLZBI-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 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 226.28, ALogP 2.84, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)c(=S)[nH]c2c1
InChIKey: UGRSUMHLLHZWMO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 72848 nM (pChEMBL 4.139999866485596)
Descriptors: MW 316.34, ALogP 2.47, HBA 6, HBD 3, PSA 87.48, QED 0.63
Compound (SMILES): O=c1c2c(O)cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1
InChIKey: YAYUCBMGQHHMGJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 6994 nM (pChEMBL 5.159999847412109)
Descriptors: MW 302.31, ALogP 2.17, HBA 6, HBD 4, PSA 98.48, QED 0.52
Compound (SMILES): O=c1c2c(O)cc(O)cc2nc(Cl)n1-c1ccc(O)cc1
InChIKey: URULRIWANOWQSL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 13426 nM (pChEMBL 4.869999885559082)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.6
Compound (SMILES): CO[C@@H](C(=O)N[C@H](CCN(C)C)c1ccc(Cl)cc1)c1ccccc1
InChIKey: WTIOICFLVWQZCC-RTBURBONSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.89, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCC(OC(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(Cl)cc1
InChIKey: BYXDKMUOJWVBEJ-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 388.94, ALogP 5.88, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)OC(CCN(C)C)c2ccc(Cl)cc2)c1
InChIKey: DVOLCAAFHLSTNK-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 362.86, ALogP 4.59, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): O=c1[nH]c2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
InChIKey: CHNGSGJYDXNOLK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 9379 nM (pChEMBL 5.03000020980835)
Descriptors: MW 286.24, ALogP 0.8, HBA 6, HBD 4, PSA 115.55, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)cc2)cc1
InChIKey: RZMJPDSNFIAJRD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at GHS receptor by calcium flux assay in CHO-K cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.86, ALogP 4.14, HBA 5, HBD 3, PSA 89.85, QED 0.64
Compound (SMILES): Oc1ccc(-n2cnc3cc(O)cc(O)c3c2=S)cc1
InChIKey: UMIQKPGMIZNJPF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 286.31, ALogP 2.87, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CO[C@H](C1)O2
InChIKey: MBYLQCWDOYEQRA-PKOBYXMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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)CO[C@@H](C1)O2
InChIKey: MBYLQCWDOYEQRA-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): Cc1cc(Br)ccc1C(=O)OC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: QSJKKDHFCKXZKV-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 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 410.74, ALogP 5.26, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIKey: OYCCHVFLJCOTKI-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.51, ALogP 4.47, HBA 2, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): Oc1cc(O)c2c(=S)n(-c3ccc(O)c(F)c3)cnc2c1
InChIKey: PXSTXQBNCZBQMC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.3, ALogP 3.01, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(-n2cnc3cc(O)cc(O)c3c2=S)ccc1O
InChIKey: IOADNIDJRFXIHT-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 300.34, ALogP 3.18, HBA 6, HBD 3, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12
InChIKey: GHMWCNIIKUZAOU-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 284.34, ALogP 3.47, HBA 5, HBD 2, PSA 58.28, QED 0.67
Compound (SMILES): CN(C)CCC(OC(=O)c1cccc2ccccc12)c1ccc(Cl)cc1
InChIKey: RKDJEJLCQXYZOG-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 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CN(C)CCC(OC(=O)c1cc2ccccc2n1C)c1ccc(Cl)cc1
InChIKey: BMAXKTGAPQGADW-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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 370.88, ALogP 4.68, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCn4ccnc4)cc3)c2)nc1
InChIKey: HYDHOIPUKQMAHM-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.47, ALogP 4.48, HBA 6, HBD 1, PSA 81.51, QED 0.43
Compound (SMILES): COc1ccc(C(=O)OC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: CYRIGJVBFJYAQD-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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.84, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-KBAYOESNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Citalopram from NET (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)CCC1(O)c2ccccc2CCc2ccc3ccccc3c21
InChIKey: IUXDSDVOBHKNSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.46, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: DCVUYDAQCNKKHX-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 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.84, ALogP 5.17, HBA 2, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC1C2C=C(C=C3c4ccccc4CCc4ccccc43)CC1CC2
InChIKey: RMNZMKPVCVYBDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.48, ALogP 6.21, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: JXZAZINVSKOXDR-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.95, ALogP 5.82, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: BNHBYGVFRHEWQT-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.91, ALogP 5.31, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): CO[C@@H](C(=O)N[C@@H](CCN(C)C)c1ccc(Cl)cc1)c1ccccc1
InChIKey: WTIOICFLVWQZCC-RBUKOAKNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Activity against human urotensin-2 receptor expressed in NIH3T3 cells
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 360.89, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: PXVQTBHXZHSXTC-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 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 408.93, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIKey: DUKNAMNPLJHTBE-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.61, ALogP 8.08, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): CN(C)CCC(NC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: SLYBGBRKSZVGCJ-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 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.94, ALogP 5.95, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1
InChIKey: UZWIZAOVZCZVIT-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 = 9333 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.35, ALogP 5.22, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CN(C)CCC(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: PSPCYPPUHQRSMJ-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 330.86, ALogP 3.69, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(N(C)C)cc1)c1ccc(Cl)cc1
InChIKey: INHVINJBYGIEBE-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 359.9, ALogP 3.83, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIKey: HJMQWRCMSAEVJK-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 530.67, ALogP 8.69, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CN4CCOCC4)cc3)c2)nc1
InChIKey: CJKRWSKFGYUCLA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.48, ALogP 4.03, HBA 5, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CNC4CCOCC4)cc3)c2)nc1
InChIKey: OPICSQLHBYQQDD-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.51, ALogP 4.47, HBA 5, HBD 2, PSA 75.72, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[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: KZSGJDBAWAUUMC-DHQPFQMDSA-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: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 823.84, ALogP 0.21, HBA 9, HBD 8, PSA 289.65, QED 0.08
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CO[C@H](C2)O3)cc1
InChIKey: KOFCNZPCQOBXHD-PZJWPPBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CO[C@@H](C2)O3)cc1
InChIKey: KOFCNZPCQOBXHD-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: WNSMZMHDKIJOKD-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 571.5, ALogP 9.38, HBA 4, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(O)CC1
InChIKey: LAQMMOXBFGQUFY-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 288.39, ALogP 2.2, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CO[C@H](C1)O2
InChIKey: RAANAGIDXYTUAW-GXTWGEPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@@H](C1)O2
InChIKey: RAANAGIDXYTUAW-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCC(=O)CC1
InChIKey: MUCYBPUWZHIVRY-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 286.38, ALogP 2.41, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCC1
InChIKey: UBDJPACUDUKNTI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 272.4, ALogP 3.23, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3cnn(CCN4CCCC4)c3c2)cc1
InChIKey: NTSIHCXEXUYLRB-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 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.48, ALogP 3.32, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): Cc1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1
InChIKey: HMNGAGOWDHFPFL-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.38, ALogP 4.51, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COC(=O)c1cc2c(Oc3ccc4[nH]ccc4c3)ncnn2c1
InChIKey: JESDZVSHYKKMCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.3, ALogP 2.79, HBA 6, HBD 1, PSA 81.51, QED 0.59
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)N2CCCCc2ccccc2)C[C@@H](O)C[C@@H]1O
InChIKey: IVUJLUOFPHOBPG-RTSNZIDXSA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 575.83, ALogP 6.53, HBA 4, HBD 3, PSA 81, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccccc12
InChIKey: DSSKGUYPWYVNBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 2.26, HBA 3, HBD 2, PSA 75.1, QED 0.56
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N(O)CCO
InChIKey: QINGXEUKNRODNT-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.54, ALogP 5.23, HBA 3, HBD 2, PSA 60.77, QED 0.16
Compound (SMILES): c1nc(CCCCNC2CCCCCC2)c[nH]1
InChIKey: CGIBXEHRRLWSKY-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 235.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): O=C(NCc1ccoc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: OGFUWLSWHJYFLK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)ONCCO
InChIKey: WVNBOVPUAYEKIK-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.54, ALogP 5.06, HBA 4, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NOCCO
InChIKey: SJVQWFQIDWJNKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.51, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1)n2C1CCCCC1
InChIKey: SOPBXOVESODUSC-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CCOC(=O)c1cn2ncnc(Oc3ccc4[nH]ccc4c3)c2c1C
InChIKey: GJBVLGAEYZMOLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.35, ALogP 3.49, HBA 6, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CN4CCCC4)cc3)c2)nc1
InChIKey: AHUVEZQNQVASMA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.48, ALogP 4.8, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(O)CCO
InChIKey: JNFUVFPPCCCIDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.68, HBA 3, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)nc1
InChIKey: XKFWSLXLSOZPJJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 51696 nM (pChEMBL 4.289999961853027)
Descriptors: MW 271.23, ALogP 0.9, HBA 7, HBD 3, PSA 108.47, QED 0.61
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(F)c1
InChIKey: SKWIAJGGJLIDEZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
InChIKey: VCBNPTWPJQLHQN-ZRVFLOPNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.47, ALogP 1.16, HBA 10, HBD 0, PSA 130.26, QED 0.26
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: CMYRHYWLVRLMEU-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 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.84, ALogP 3.49, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccc(F)c3)c3cccc(F)c3)cc1)n2C1CCCCC1
InChIKey: RNWUCRWMKUMFMS-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.59, ALogP 8.35, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=c1c2c(O)cc(O)c(I)c2ncn1-c1ccc(O)cc1
InChIKey: CTRQGFMTOJOIDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 4081 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.14, ALogP 2.11, HBA 6, HBD 3, PSA 95.58, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)c(C)c1
InChIKey: WBSARPOKJMQYHO-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 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 344.89, ALogP 4.38, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cccc(Cl)c1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: AVFNQIJRKYRGOK-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 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.3, ALogP 4.72, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: LEPRKUZHTYZWNM-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.55, ALogP 5.11, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)=O)cc2)cc1
InChIKey: RBQSARCIGLNTFF-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.45, ALogP 3.69, HBA 6, HBD 3, PSA 106.92, QED 0.58
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
InChIKey: PIJVFDBKTWXHHD-DZGCQCFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: FDRUOIJOXDAUQN-ZBFHGGJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.38, ALogP 2.16, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIKey: VCOUEHUEFUDZIS-PMACEKPBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in CHO cells by whole cell voltage clamp assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.4, ALogP 3.67, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(C)O)cc2)cc1
InChIKey: KXKYKXBERNRULI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.46, ALogP 3.54, HBA 6, HBD 4, PSA 110.08, QED 0.53
Compound (SMILES): Cc1ccccc1NC(=O)NC(CCN(C)C)c1ccc(Cl)cc1
InChIKey: BQXQEVHKVFXHKB-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 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.87, ALogP 4.46, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: NYPNVOJFYPOGKC-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.87, ALogP 4.16, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: BDCBRQYHYNUWAM-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIKey: SGSKDJMEPQTYQW-VQTJNVASSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 370.44, ALogP 4.31, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
InChIKey: XWQHYCHXAAQZQB-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 290.44, ALogP 2.79, HBA 5, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: ZHBOQUMPNGYASG-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.55, ALogP 4.84, HBA 7, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1
InChIKey: HVKOXQJDFNUOSJ-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.94, ALogP 4.69, HBA 7, HBD 3, PSA 111.97, QED 0.34
Compound (SMILES): Fc1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1
InChIKey: OWHLMAYULDWFQJ-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 316.34, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(S)=N/C4CCCCC4)cc3)c2cc1OC
InChIKey: JGKOYZSEGMIFTB-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.57, ALogP 6.07, HBA 5, HBD 2, PSA 64.97, QED 0.28
Compound (SMILES): COc1cc2ncnc(Oc3ccc(N/C(S)=N/Cc4ccccc4)cc3)c2cc1OC
InChIKey: COGIYNUARZWUAJ-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.53, ALogP 5.34, HBA 6, HBD 2, PSA 77.86, QED 0.23
Compound (SMILES): CNc1cccc(NC(=O)C[C@@H]2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: NFNSLUVCTGTZGY-DEOSSOPVSA-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.66, ALogP 5.46, HBA 5, HBD 2, PSA 90.87, QED 0.53
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIKey: AQYMUQIJCIMKFH-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.5, ALogP 4.48, HBA 7, HBD 2, PSA 120.07, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(-c2c[nH]nc2-c2ccccn2)ccn1
InChIKey: ZLZDRRVJPQWELA-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 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 4.51, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)ONCCO
InChIKey: YWOFLKSNPAREBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.5, ALogP 4.51, HBA 4, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(N/C(S)=N/CC4CCCCC4)cc3)c2cc1OC
InChIKey: RBNNHHFJDATPRT-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.58, ALogP 5.72, HBA 6, HBD 2, PSA 77.86, QED 0.27
Compound (SMILES): Nc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIKey: ZYAZVTWKLXIJIM-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 456.51, ALogP 4.55, HBA 8, HBD 3, PSA 142.22, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JTIPPBYRDLYHPP-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCN4CCOCC4)cc3)c2)nc1
InChIKey: UJVHDGDGHUBCNG-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.51, ALogP 3.91, HBA 6, HBD 1, PSA 76.16, QED 0.48
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(OC(F)(F)F)cc4)C[C@H]23)CC1
InChIKey: CUAOLPFNRIMUNG-AVPJRLCVSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.04, ALogP 5.97, HBA 4, HBD 1, PSA 48.05, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCCC2)c1
InChIKey: IEUODIZTZFEFFC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.56, ALogP 5.96, HBA 5, HBD 2, PSA 71.42, QED 0.36