lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QYRBBRRASAPCLC-LJQANCHMSA-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 434.51, ALogP 4.3, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: LCPOJFADYAPLKQ-LFIBNONCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 553.66, ALogP 6.73, HBA 5, HBD 3, PSA 113.57, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)n[nH]1.Cl
InChIKey: DXVATYHPJJPMIN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-SRC
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)n[nH]1
InChIKey: XHHRGYCOEVNAKV-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QPGIWMWTJYDFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: VULDVDPDFZYFND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 449.38, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.64
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](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([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: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1101.46
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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 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 = 7.5 nM (pChEMBL 8.119999885559082)
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 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 = 13 nM (pChEMBL 7.889999866485596)
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 cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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), Rattus norvegicus
UniProt: P21555
Assay: Radioligand binding assay (NPY1R, HEK293, rat)
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Dy-635-pNPY from human Y2R 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 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99952
Assay: Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Dy-635-pNPY from human Y2R 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(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 = 20.5 nM (pChEMBL 7.690000057220459)
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(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 = 6.2 nM (pChEMBL 8.210000038146973)
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(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 = 28.6 nM (pChEMBL 7.539999961853027)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from wild type human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 9163 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.37, ALogP 5.02, HBA 4, HBD 1, PSA 48.72, QED 0.53
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: Agonist activity at human MT1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by EnVision Multilabel Plate Readers
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
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: 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 = 274 nM (pChEMBL 6.559999942779541)
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: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
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(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 = 9.5 nM (pChEMBL 8.020000457763672)
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: 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 = 526 nM (pChEMBL 6.28000020980835)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]-IABN from human dopamine D4 receptor expressed in HEK293 cells after 60 mins by gamma counting
Measurement: Ki = 3180 nM (pChEMBL 5.5)
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: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirole-induced mitogenesis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: 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 = 241 nM (pChEMBL 6.619999885559082)
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(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 = 2.9 nM (pChEMBL 8.539999961853027)
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(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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.55, ALogP 3.47, HBA 5, HBD 2, PSA 69.83, QED 0.52
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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: 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 = 8.1 nM (pChEMBL 8.09000015258789)
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: 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 = 13 nM (pChEMBL 7.889999866485596)
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: 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 = 14 nM (pChEMBL 7.849999904632568)
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: 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 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: 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 = 8 nM (pChEMBL 8.100000381469727)
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: 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 = 35 nM (pChEMBL 7.460000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
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: 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 = 0.27 nM (pChEMBL 9.569999694824219)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 495.05, ALogP 4.97, HBA 8, HBD 1, PSA 68.1, QED 0.2
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by Wallac 1470 gamma counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 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), Rattus norvegicus
UniProt: Q7TQN8
Assay: Agonist activity at rat GPR119 by melanophore assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
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: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 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 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 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: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 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), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 0.4% serum albumin
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
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 0.4% serum albumin
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 355.39, ALogP 5.09, HBA 3, HBD 1, PSA 70.32, QED 0.65
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 0.4% serum albumin
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
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), Homo sapiens
UniProt: O14842
Assay: Inhibition of human GPR40 expressed in CHO cells by SPA based binding assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
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: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 538.71, ALogP 3.05, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2CC3(CCc4ccccc43)N=C12
InChIKey: YAQRTUXYVQSHDL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization Assay: Assays effective in monitoring the inhibition of the MLL binding to menin were developed during experiments performed during the development of embodiments of the present invention. A fluorescein-labeled 12-amino acid peptide derived from MLL containing the high affinity menin binding motif was produced (Yokoyama et al., Cell., 2005. 123(2): p. 207-18., herein incorporated by reference in its entirety). Upon binding of the peptide (1.7 kDa) to the much larger menin (-67 kDa), the rotational correlation time of the fluorophore (peptide labeled with fluorescein at N-terminus) changes significantly, resulting in a substantial increase in the measured fluorescence polarization and fluorescence anisotropy (excitation at 500 nm, emission at 525 nm). The fluorescence polarization (FP) assay was utilized to determine the Kd for the binding of menin and the MLL peptide using a serial dilution of menin and 50 nM fluorescein-labeled MLL peptide.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 170.22, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1
InChIKey: JUGWLMZZNPHMLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 564.69, ALogP 6.53, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: GQXDJHYRFLVFCI-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to human prostanoid DP receptor expressed in HEK293-EBNA cells by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.45, ALogP 3.42, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79