lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5ccccc5c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOBLLUJNYLNPMB-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.5, ALogP 2.29, HBA 6, HBD 5, PSA 115.17, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1
InChIKey: DYRLXWPGPHQSRF-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.44, ALogP 3.37, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): OCCNc1nc2ccccc2nc1Cc1ccccc1
InChIKey: SNVOYVYEVPVVNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondria MAOB
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 279.34, ALogP 2.62, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): NNc1nc2cc(Cl)c(Cl)cc2nc1Cc1ccccc1
InChIKey: UMCSOEDKYUEPEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat liver mitochondria MAOB
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 319.2, ALogP 3.81, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1
InChIKey: JFLDPXNTPNHXDV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.33, ALogP 4.22, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QTWWWOBSQULXHE-MTVPJWGZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1538.83
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DRBRBJSYRQHXHE-TWUBVJIJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2299.73
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c2)cc1
InChIKey: STYDNQYWYXYYBA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.45, ALogP 4.05, HBA 7, HBD 3, PSA 123.99, QED 0.45
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1N2C
InChIKey: LXTKNVLLWOLCOV-TZMCWYRMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.89, ALogP 4.2, HBA 6, HBD 3, PSA 89.85, QED 0.63
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.98, ALogP 5.35, HBA 7, HBD 3, PSA 99.08, QED 0.33
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 15297 nM (pChEMBL 4.820000171661377)
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: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 1638 nM (pChEMBL 5.789999961853027)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 10649 nM (pChEMBL 4.96999979019165)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 53640 nM (pChEMBL 4.269999980926514)
Descriptors: MW 254.25, ALogP 1.8, HBA 5, HBD 2, PSA 75.35, QED 0.69
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 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
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 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 662.76, ALogP 7.62, HBA 6, HBD 1, PSA 104.97, QED 0.17
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
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 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 7579 nM (pChEMBL 5.119999885559082)
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: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 3804 nM (pChEMBL 5.420000076293945)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
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: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 286.31, ALogP 3.95, HBA 5, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: UNNVAVXBYOPNHR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
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 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 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 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 = 3.981 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.52, ALogP 4.51, HBA 7, HBD 3, PSA 122.87, QED 0.37
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 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
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: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 1456.6 nM (pChEMBL 5.840000152587891)
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.62, ALogP 5.05, HBA 5, HBD 2, PSA 108.1, QED 0.55
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.34, ALogP 2.73, HBA 3, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1cccc(O)c1
InChIKey: AMHZSUNTLRXYDX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 43814 nM (pChEMBL 4.360000133514404)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccccc1
InChIKey: LUBZIRZXRMLBKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 75588 nM (pChEMBL 4.119999885559082)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 33248 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
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), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 25956 nM (pChEMBL 4.590000152587891)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)cc3)c2cc1OC
InChIKey: ATWXIAXXSMESBD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.53, ALogP 5.17, HBA 6, HBD 2, PSA 81.71, QED 0.39
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: ZEZHVLKHFYAVTB-OCCSQVGLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
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: Binding affinity to avidin-biotinylated Cbl-b at (36 to 427 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-p38alpha
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 425.49, ALogP 4.11, HBA 5, HBD 2, PSA 92.79, 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: PEPJPELNFRAZNQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
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: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
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: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
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](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: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1382.55
Compound (SMILES): C1=C(c2cccnc2)Cc2ccccc21
InChIKey: NNEAKBWZBQOQDH-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 = 13 nM (pChEMBL 7.889999866485596)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in V79 11B2 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1-n1cnc2cc(O)cc(O)c2c1=O
InChIKey: RUOKOUOWCMEZBT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 4382 nM (pChEMBL 5.360000133514404)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 55015 nM (pChEMBL 4.260000228881836)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 451.98, ALogP 5.35, HBA 7, HBD 3, PSA 99.08, QED 0.33
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: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 411.51, ALogP 4.64, HBA 6, HBD 3, PSA 99.08, QED 0.39
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)ccc2[nH]1
InChIKey: DZEADOQXGYJGID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 432.48, ALogP 3.57, HBA 7, HBD 1, PSA 98.58, QED 0.45
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OCCN5CC[C@H](O)C5)c(C)c34)ccc2[nH]1
InChIKey: QGLWIDUCGVENCV-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 3.2, HBA 7, HBD 2, PSA 87.91, QED 0.49
Compound (SMILES): c1nc(CCCCCNC2CCCCC2)c[nH]1
InChIKey: XFSHNAXXKOSENG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 235.38, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): c1nc(CCCCCNC2CCCCCC2)c[nH]1
InChIKey: XUIQQBLOOOYXMH-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 249.4, ALogP 3.43, HBA 2, HBD 2, PSA 40.71, QED 0.57
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Clc1ccc(CNCCCCCc2c[nH]cn2)cc1
InChIKey: BJZMQYYHQDWJRH-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 277.8, ALogP 3.57, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): CN(C)CCCCCc1c[nH]cn1
InChIKey: MVHBNHUOEFGIBK-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 181.28, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): CCN(CC)CCCCCc1c[nH]cn1
InChIKey: XOTVIUDNDAPPIB-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 209.34, ALogP 2.46, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC(C)CNCCCCCc1c[nH]cn1
InChIKey: VOXJNIGKOFAGBU-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 209.34, ALogP 2.37, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIKey: HXSAWRBPCYILHG-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.41, ALogP 3.14, HBA 7, HBD 2, PSA 93.9, QED 0.5
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FXWMVEMJYSQJEZ-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 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.59, ALogP 4.37, HBA 6, HBD 2, PSA 107, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)c2cc1OC
InChIKey: JAXRQZOMEYHMHJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.97, ALogP 5.82, HBA 6, HBD 2, PSA 81.71, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: LQEFORQTPQKHOT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell by transactivation enzyme assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 457.49, ALogP 5.31, HBA 6, HBD 2, PSA 98.78, QED 0.41
Compound (SMILES): c1nc(CCCCCN2CCCC2)c[nH]1
InChIKey: WPDUKOOPOVGUGG-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 207.32, ALogP 2.22, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: OSEWYJWQLIPRDD-LXRCUPKFSA-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 482.99, ALogP 4.37, HBA 4, HBD 2, PSA 79.6, QED 0.64
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: VIZPQPBPYLOQMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 11097 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(O)CCO
InChIKey: GSKSTUBDYCGHNA-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.54, ALogP 5.34, HBA 3, HBD 2, PSA 60.77, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: KVBWCMRDDFWCKD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.5, ALogP 5.5, HBA 5, HBD 2, PSA 81.71, QED 0.55
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: ROYLPDZGPLFQSV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): CCNCCCCc1c[nH]cn1
InChIKey: KIDYDIXDUYDRBZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 167.26, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCCNCCCCc1c[nH]cn1
InChIKey: HYPICKIQGZNVCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CC(C)NCCCCc1c[nH]cn1
InChIKey: UOBXGIKOILQPJJ-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 181.28, ALogP 1.73, HBA 2, HBD 2, PSA 40.71, QED 0.66
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](Cc1csc2ccccc12)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: PTUOLCYCLNKZCZ-WVFJPOPASA-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1376.56
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-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 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(NCc1cc[nH]c1)C(=O)c1c[nH]c2ccccc12
InChIKey: HMLFXFWQYVVRLV-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor in A431 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: GNVBTLURHXQVAD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 351.36, ALogP 2.62, HBA 3, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ONCCO
InChIKey: XNXCXJJVMFVWDO-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.54, ALogP 5.17, HBA 4, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIKey: UYKAWFPHLALKPV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 449.55, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.43
Compound (SMILES): O=C(NCc1ccc[nH]1)C(=O)c1c[nH]c2ccccc12
InChIKey: XIFYGTDYRHBEGC-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha5 receptor plus beta-3-gamma-2 in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.29, ALogP 2, HBA 2, HBD 3, PSA 77.75, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: VQPPCWQBNXUGJV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 313.36, ALogP 4.48, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIKey: TXVYIABBXQJFTG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 450.54, ALogP 5.53, HBA 6, HBD 2, PSA 94.6, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCO[C@H]2O3)cc1
InChIKey: QIYIAVWWIGXXBQ-PZJWPPBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CCO[C@H]1N2C
InChIKey: AGOPIOMWLMAZHS-UYAOXDASSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.41, ALogP 4.06, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCO[C@@H]2N3C)cc1
InChIKey: NPANUSRHFVUOKM-UNMCSNQZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Anticholinesterase activity against human plasma BChE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.46, ALogP 4.87, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1
InChIKey: NKLVBHMAIMEVEH-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human hERG receptor expressed in HEK cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.47, ALogP 4.21, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: GKKJCDQBYJQSQR-FOCLMDBBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.46, ALogP 3.76, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NOCCO
InChIKey: ANMKTCMIIFBOGG-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.54, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): Nc1nc(N)c(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(COCc2ccccc2)n1
InChIKey: YHNPYJODGMGFSJ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 445.95, ALogP 5.29, HBA 6, HBD 3, PSA 99.08, QED 0.34
Compound (SMILES): CC(C)(C)CNc1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1
InChIKey: SDJASAAFMKFISE-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS receptor by inhibition of ghrelin-induced intracellular calcium flux in CHOK cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.52, ALogP 4.48, HBA 6, HBD 3, PSA 99.08, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: VYTQMUCONGRNBX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta1 signaling in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 385.47, ALogP 4.14, HBA 5, HBD 1, PSA 66.93, QED 0.52
Compound (SMILES): CNc1cccc(NC(=O)CN2N=C(c3ccccn3)c3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: CIKVHFDOFUTQRP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.59, ALogP 3.38, HBA 6, HBD 2, PSA 110.24, QED 0.51
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NOCCO
InChIKey: NPPFEZUZEVDUDA-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human recombinant CB2 receptor expressed in COS cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.54, ALogP 5.06, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1F
InChIKey: DLPVDFZWWHWMEZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estrone from ER alpha
Measurement: IC50 = 7485 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.23, ALogP 1.64, HBA 6, HBD 3, PSA 95.58, QED 0.63