lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Radioligand binding assay (NPY1R, SK-N-MC)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: BXHZCNWQGSRNJG-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of Cy5-[K4]-hpp from human Y4R expressed in CHO cells by flow cytometry
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 918.18, ALogP 6.3, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: DFKJNGVBNCASDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.5, ALogP 3.44, HBA 8, HBD 2, PSA 111.19, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/c2sc3ccccc3[n+]2CCCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C([O-])C(F)(F)F
InChIKey: DHCXLHHNIJCKEW-FYQWNKFKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of Cy5-[K4]-hpp from human Y4R expressed in CHO cells by flow cytometry
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 963.24, ALogP 7.39, HBA 7, HBD 7, PSA 194.16, QED 0.01
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: DXTFDOIEUMNMMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.57, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: DUYVMDDLFWXUHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 501.43, ALogP 5.34, HBA 4, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: VGOPWFPTLSPLJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.5, ALogP 3.72, HBA 5, HBD 1, PSA 57.95, QED 0.6
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: LRBUVURCWWAQQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to wild type human dopamine D3 receptor expressed in HEK293 cells
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
Compound (SMILES): CC(=O)NCCC1=C(CC2CCCCC2)Cc2ccc3c(c21)CCO3
InChIKey: MMMAALHYEKMNHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by EnVision Multilabel Plate Readers
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 339.48, ALogP 4.43, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCC1=C(c2cccc(C(C)C)c2)Cc2ccc3c(c21)CCO3
InChIKey: VERILOROOMDMCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO cells by microscintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.49, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CSQTYZHHBNDDMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 455.53, ALogP 3.73, HBA 6, HBD 1, PSA 67.18, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: TXDNMFSXILPGFK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.39, ALogP 5.03, HBA 5, HBD 1, PSA 57.95, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JLMZACVBNICYMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.52, ALogP 3.46, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: VIHBCLOGDPFGGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 463.38, ALogP 4.75, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: QULJKIQETSQZKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 473.59, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: GTBCNDPVHSBZNR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 512.46, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CC(F)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: DSOWHOSHPUSGFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from 5HT2A receptor
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 441.57, ALogP 4.19, HBA 5, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LIJLYDMKDQLIKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.44, ALogP 5.49, HBA 4, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: XUBVWPDKERMCAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.55, ALogP 3.47, HBA 5, HBD 2, PSA 69.83, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(F)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: WBGWXELVCBHOMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 493.41, ALogP 4.76, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: CNIUTIHLBNEOKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.41, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CN(CCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: KROSHEKWTTXFGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 512.5, ALogP 6.55, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: LJJCBAJFIJWQEN-SNYZSRNZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): CC=CCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: IMEAZPZIQNSCGN-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: HSGBJOHWSGWTQR-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: ZONNCXZCRDJUSI-BTJKTKAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 subunit after 60 mins by liquid scintillation counting
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: YHDWHLOICXDGMZ-BTJKTKAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea-pig ileum
Measurement: Kd > 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PLNKQIULCCRLIX-HSZRJFAPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of mouse P2Y14 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.41, ALogP 7.19, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2
InChIKey: IRGGXYIIIARJBD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.92, ALogP 3.78, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(O)cc13
InChIKey: AVDWHTCJIXKWKF-BHIFYINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 341.5, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@@]2(OC)[C@@H](C4)N(CC2CCC2)CC5)cc13
InChIKey: OHXOHFFJLNRYPZ-YWQRWGLESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 849.21, ALogP 10.57, HBA 8, HBD 0, PSA 77.54, QED 0.09
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIKey: OVPROZAAWKHKOP-GFMHJGOASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.86, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(OC)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: SBPDOXVIBVEBTB-UEIGNXNKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 835.09, ALogP 7.86, HBA 10, HBD 1, PSA 114.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GPYPKJSWTUPINZ-MXCPSUOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 805.16, ALogP 10.15, HBA 7, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: ZBRHLKCYFJFMJO-XYIWGVFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 821.07, ALogP 7.2, HBA 10, HBD 2, PSA 125.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GAWCJLWAXWTECZ-LGHBVLBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 873.29, ALogP 11.54, HBA 8, HBD 2, PSA 90.46, QED 0.12
Compound (SMILES): c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: SLOSFYPEJDBLJU-NPFDHJKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 845.32, ALogP 12.49, HBA 8, HBD 2, PSA 56.32, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52I)c2ccccn2)CC1
InChIKey: YTOGOMGUCNEXIR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.46, ALogP 3.17, HBA 5, HBD 0, PSA 48.91, QED 0.38
Compound (SMILES): O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
InChIKey: IUEHDTRLKKNLDW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 554.43, ALogP 2.87, HBA 5, HBD 1, PSA 59.91, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJUPMOPLUQHMLE-UUOKFMHZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.14, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: VXPRLPJXOGZRAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl kinase using [gamma-32P]ATP as substrate by filter binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
Compound (SMILES): Clc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: UWCATRMYQSEPKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant src kinase using KVEKIGEGTYGVVYK as substrate by filter binding assay in presence of [gamma-32P]ATP
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.5, ALogP 5.63, HBA 8, HBD 1, PSA 68.1, QED 0.17
Compound (SMILES): Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1
InChIKey: LHXWTIIFWARQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 399.29, ALogP 4.47, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RSKJGGLMXZWIBS-TXWRWGCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 992.16, ALogP -1.59, HBA 10, HBD 15, PSA 386.38, QED 0.04
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XLIZDMWIBNVIPS-BUHFOSPRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 281.3, ALogP 0.64, HBA 7, HBD 4, PSA 165.6, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: RGUGRLMTFNHYLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: QMBCKMBMGKATJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: ZDRRWJXUUKAASS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.86, HBA 5, HBD 0, PSA 64.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: MGVFPATWPRNDGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 3.77, HBA 7, HBD 0, PSA 107.98, QED 0.51
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)nc1
InChIKey: QUOCCWRYMRTUAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): c1cc(Oc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: JSABXXGQYHRWID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 0, PSA 34.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: VPIWKKRPOSAHRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WAYSMGBZMUGBIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: IXJGVCBAVZVSPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.46, ALogP 3.36, HBA 5, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: FEFBYPFLQSSWCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.46, ALogP 3.27, HBA 7, HBD 0, PSA 98.98, QED 0.49
Compound (SMILES): c1cnc(Oc2ccc(OCCN3CCCC3)cc2)cn1
InChIKey: DCUHXHDPMHYMCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.35, ALogP 2.74, HBA 5, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccnc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: NOUAQKRFJDKMJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 3.26, HBA 6, HBD 0, PSA 77.73, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: MPJYOPKKQPYVHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: GZMOHFLTIPOQHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: FCWXIFIYEQGEEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): Fc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JGIAAMGVHURZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.36, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Clc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: XDAYKTNCSZYIQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.82, ALogP 4.61, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Brc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: HFGGOKLWANRQQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 362.27, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Nc1ccccc1Oc1ccc(OCCN2CCCC2)cc1
InChIKey: DIGLKJKJXYQDDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: MIFWSCRZWBRZSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: QXNKKAWIRPNWSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.54, HBA 4, HBD 1, PSA 47.72, QED 0.83
Compound (SMILES): CS(=O)(=O)N(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: WPWIDUSGQRGIMF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)N(c1cccc(Oc2ccc(OCCN3CCCC3)cc2)c1)S(C)(=O)=O
InChIKey: AEAGCPUXHQCXSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.57, ALogP 2.68, HBA 7, HBD 0, PSA 93.22, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UVBPJCVBBCXOGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): CN(c1ccccc1Oc1ccc(OCCN2CCCC2)cc1)S(C)(=O)=O
InChIKey: NJRWCOYNVWNLFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.51, ALogP 3.35, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1
InChIKey: XTRUQJBVQBUKSQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in human HEK293 cells assessed as increase in adenylate cyclase activation
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 477.52, ALogP 2.75, HBA 9, HBD 0, PSA 116.51, QED 0.55
Compound (SMILES): CCOc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: JWPFCIXQOFVAHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)cc3)c(=O)oc12
InChIKey: MZYDUIAIVPQMQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine receptor A3 expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 296.32, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccccc1
InChIKey: URQVILQIFIJNLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1F
InChIKey: KAYILIDZNSBIOB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.32, ALogP 5.82, HBA 3, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1
InChIKey: XTXMTBWPTJUGRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 414.33, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1
InChIKey: FGWIQWCSFPANHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 339.78, ALogP 4.59, HBA 3, HBD 1, PSA 70.32, QED 0.81
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ccc(C#N)c3ccccc23)cc1
InChIKey: XXLJKNIPVFEZHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 355.39, ALogP 5.09, HBA 3, HBD 1, PSA 70.32, QED 0.65
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KJKPJGXGFQYFKV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.75, ALogP 5.13, HBA 3, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CC#CC(c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)C1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as [3H]IP3 production in presence of 10% human serum
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): CC#C[C@@H](c1ccc(Oc2ccc(C(F)(F)F)cc2OC(F)F)cc1)[C@H]1OC(=O)NC1=O
InChIKey: IEYUZLGWSIHESL-WMLDXEAASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 455.33, ALogP 4.84, HBA 5, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: KOPYHSKMDVXZJU-KAYWLYCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
InChIKey: SLOODFDSRINSMM-JWQCQUIFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 526.7, ALogP 2.96, HBA 5, HBD 3, PSA 107.61, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIKey: DPOWGCZOKVGFCN-CLJLJLNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 540.73, ALogP 3.2, HBA 5, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: YAQRTUXYVQSHDL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 487.61, ALogP 5.02, HBA 5, HBD 0, PSA 53.73, QED 0.4
Compound (SMILES): Nc1cccc(-c2cccnc2)c1
InChIKey: YTJQJGKMRLQBJP-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N-terminal His10-tagged LEDGF/P75 PWWP domain (1 to 110 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 170.22, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: ONHAZCJPHPIFHW-ZDUSSCGKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of RAR gamma (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.42, ALogP 4.52, HBA 6, HBD 2, PSA 106.98, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-CRAIPNDOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UPZGABGQGJFIDG-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.54, ALogP 4.69, HBA 3, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1
InChIKey: JUGWLMZZNPHMLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 318.31, ALogP 0.48, HBA 7, HBD 1, PSA 138.83, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: MCDXWABKFCECMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.35, ALogP 1.4, HBA 7, HBD 1, PSA 138.83, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: WGWRQZCFJUOFIR-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.48, ALogP 2.11, HBA 10, HBD 1, PSA 174.36, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: JMUJIEXVYMRWPU-CSKARUKUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCCCO[N+](=O)[O-])cc2)s1
InChIKey: OCFUQFUKHCFTNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: QDSGUMZSKDGHAJ-VZUCSPMQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: USKFDRXEOZVGAS-XYOKQWHBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 522.53, ALogP 2.43, HBA 10, HBD 1, PSA 174.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIKey: FXJVYPSCKJAICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 276.27, ALogP 0.31, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCO[N+](=O)[O-])cc1
InChIKey: ODJCADAZZYXNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.3, ALogP 0.7, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCO[N+](=O)[O-])cc1
InChIKey: BSCGCFHOYAYWGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 304.32, ALogP 1.09, HBA 6, HBD 1, PSA 121.76, QED 0.41
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: SDPOAFSISKXZLC-XMHGGMMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 564.69, ALogP 6.53, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: APOZPXDYEILLTC-QGZVFWFLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human prostanoid TP receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: GQXDJHYRFLVFCI-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.45, ALogP 3.42, HBA 3, HBD 1, PSA 62.54, QED 0.72