lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): CCC(c1ccc(-c2ccc(O)c(Cl)c2)cc1)n1ccnc1
InChIKey: IZQNXPIWJTTZEN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.8, ALogP 4.91, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(C2=NCCS2)cc1
InChIKey: GCPJWBSMGZCRJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.42, ALogP 3.6, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIKey: FARLKIYYTCONDH-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 408.41, ALogP 2.7, HBA 7, HBD 1, PSA 116.36, QED 0.47
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: BEMROAADXJFLBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 352.43, ALogP 2.91, HBA 4, HBD 1, PSA 71.93, QED 0.66
Compound (SMILES): Cc1ccccc1CNC(=O)Oc1ccc(C2=NCCO2)cc1
InChIKey: BJGBWQQRKFIYHG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.35, ALogP 3.06, HBA 4, HBD 1, PSA 59.92, QED 0.94
Compound (SMILES): Cc1ccc(CNC(=O)Oc2ccc(C3=NCCO3)cc2)cc1
InChIKey: UMAAANIJPQFDNN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.35, ALogP 3.06, HBA 4, HBD 1, PSA 59.92, QED 0.94
Compound (SMILES): Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: BACLISNXCXJOMR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.64, ALogP 2.53, HBA 9, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: YJGZARVVQHKNAU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 535.67, ALogP 2.92, HBA 9, HBD 1, PSA 91.02, QED 0.49
Compound (SMILES): COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
InChIKey: DMECWJSRBVZTGX-DXPJPUQTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.45, ALogP 2.06, HBA 8, HBD 3, PSA 122.79, QED 0.26
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2=CCCC2)c(=O)[nH]c1=O
InChIKey: PLQGHPYXCMCHDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 370.52, ALogP 4.37, HBA 4, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: LVQDPXHGLLUJTK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.7, ALogP 3.31, HBA 9, HBD 1, PSA 91.02, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2=CCCC2)c1
InChIKey: ULFBQXCTUOAXSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 384.55, ALogP 4.93, HBA 4, HBD 1, PSA 54.86, QED 0.57
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2=CCCC2)c1
InChIKey: XGDQUQMDXDXYEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.49, ALogP 4.01, HBA 4, HBD 1, PSA 71.93, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CCc2ccccc2)cc1
InChIKey: LYMFLPHSLQPLEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.29, ALogP 2.59, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CCCCCCNC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: SETFNHKUKZVCCQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.47
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: SSYUDHVFKSKSJD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 264.28, ALogP 3.02, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CCCCN(CCCC)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: CGTJVKNEPRGCLT-PYCFMQQDSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 381.9, ALogP 4.01, HBA 6, HBD 1, PSA 71.09, QED 0.44
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1
InChIKey: VNWOUIQFGDOWQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 368.48, ALogP 4.43, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1I
InChIKey: VQDOLPNXSBOOLP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.23, ALogP 3.75, HBA 4, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): CC(C)N(CC(O)CO/N=C(\Cl)c1nc2ccccc2o1)CC1CC1
InChIKey: ULWHQTUGEGHSPA-FXBPSFAMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 365.86, ALogP 3.23, HBA 6, HBD 1, PSA 71.09, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIKey: WNMBRGNYTPSYFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.3, ALogP 2.18, HBA 6, HBD 0, PSA 95.1, QED 0.55
Compound (SMILES): Cc1ccc(CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: BIKTWHWUIKAJAT-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 papain-like protease
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.42, ALogP 4.1, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: MSXGTYHENMHFRJ-XCEQJGIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.55, ALogP 4.6, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)n2ccc3nccnc32)c1
InChIKey: ZWCBPIZRCZUJFX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 304.29, ALogP 1.58, HBA 7, HBD 0, PSA 107.99, QED 0.54
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: BWLYGOVEEHWYDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.41, ALogP 3.48, HBA 4, HBD 1, PSA 64.09, QED 0.91
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: HDCJFWTUMAKTNA-DCJUPOQYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.62, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cccnc21
InChIKey: WICRTEAFBLVATA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 317.33, ALogP 2.31, HBA 6, HBD 0, PSA 95.1, QED 0.55
Compound (SMILES): NC(=O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1
InChIKey: USLOIFPDNUDIEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.32, ALogP 1.28, HBA 7, HBD 1, PSA 138.19, QED 0.56
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCC2)c(=O)[nH]c1=O
InChIKey: OJLIJZKBOJEITI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 328.41, ALogP 3.31, HBA 4, HBD 1, PSA 64.09, QED 0.92
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C
InChIKey: RPHZKNSCEWZAMO-YJKNTMTJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 482.64, ALogP 4.88, HBA 5, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)n1ccc2ncc(N3CCNCC3)cc21
InChIKey: FCSNTQYNAGFBNS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.42, ALogP 1.59, HBA 8, HBD 1, PSA 110.37, QED 0.53
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCC2)c1
InChIKey: POLUHUAKHYNQTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.53, ALogP 4.62, HBA 4, HBD 1, PSA 54.86, QED 0.78
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC)cc3)OC[C@@]21C
InChIKey: GTZDQQUPDCOXFU-DDEQHYEBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.56, ALogP 4.93, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1
InChIKey: CLCQRCXCSJSVKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.31, ALogP 1.39, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: KBZOIRJILGZLEJ-FRPRKMAFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]OH-Phpa-LVA from human V1A receptor expressed in CHO cells after 4 hrs by gamma counter analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1084.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FTPKAQCWQHOBMR-GPHUSYHNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1108.36
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: OZDNIYVEXFVFKR-LOIOPFQMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1017.25
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: PMCPRFZFDBGJCC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in insect Sf9 cells by competitive binding assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.4, ALogP 4.13, HBA 3, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccc(F)cc1)Cc1ccccc1F
InChIKey: BEJASTAEGYTGDG-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 401.46, ALogP 2.65, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: VFIJPYCEACRORO-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2short receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 295.38, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1c[nH]c2ccccc12
InChIKey: NGWGZVOFKOJTEX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 328.33, ALogP 2.54, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: XXXXOJPDIPZSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 450.5, ALogP 3.38, HBA 7, HBD 1, PSA 86.74, QED 0.4
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc2c(c1)OCO2
InChIKey: ABPPDSVPLCWIMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.45, ALogP 3.16, HBA 6, HBD 2, PSA 81.29, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)c2cc(O)c(O)cc2O)cc1
InChIKey: BXBXPFNIQZAPBM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry
Measurement: IC50 = 84350 nM (pChEMBL 4.070000171661377)
Descriptors: MW 274.27, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCCOC)n2)nc1C
InChIKey: LKILDLFETJKHNP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.49, ALogP 2.62, HBA 7, HBD 1, PSA 72.65, QED 0.68
Compound (SMILES): O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: LXGKPUINNMCWKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 569.58, ALogP 5.19, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: SFVQYLYTYFEWFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG activation expressed in CHO cells by rubidium efflux assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 511.38, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CN(CCC(=O)O)Cc1cn(Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc12
InChIKey: CNIJJXTUVIHAOG-UKTHLTGXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.04, ALogP 6.97, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): CCCc1ccc(O)c(-c2ccc(OC)c(CCC)c2)c1
InChIKey: HFEJJSAHPYKAPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 284.4, ALogP 4.97, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CCCc1ccc(OC)c(-c2ccc(OC)c(CCC)c2)c1
InChIKey: GLDMMYBVNSMLGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.43, ALogP 5.28, HBA 2, HBD 0, PSA 18.46, QED 0.69
Compound (SMILES): O=C(O)CC1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: NHGLOTPMMQNRGG-MDWZMJQESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 507.03, ALogP 7.64, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: KXSRKQVGOXLZPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 470.55, ALogP 5.48, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: SSICYFCGLBBCKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.6, ALogP 5.43, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCCC(CO)C1
InChIKey: ZAXPNQCHLXWUKI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.98, ALogP 4.43, HBA 4, HBD 1, PSA 56.92, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: WJWOHQXQFPUUDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.43, ALogP 4.59, HBA 4, HBD 2, PSA 62.83, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)ncn23)CC1
InChIKey: KOFYUIUZURNMRL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CC(C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: PYIMHVJIXMWICZ-QVUDESDKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 225.32, ALogP 0.54, HBA 4, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): CC(C)C[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: VKOCQVMCFSSTGT-GITWGATASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 239.34, ALogP 0.93, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N12
InChIKey: XKKPMKPDEWKVBA-LQDWTQKMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.36, ALogP 1.12, HBA 4, HBD 1, PSA 70.12, QED 0.88
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIKey: ZSCCDIZJMUBHJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.65, ALogP 5.21, HBA 4, HBD 0, PSA 48.79, QED 0.47
Compound (SMILES): O=C(c1ccc(-n2cnnn2)cc1)N(c1ccccc1)C1(C(=O)Nc2ccccc2)CCCCC1
InChIKey: QHOIZHYIPMMLIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.55, ALogP 4.65, HBA 6, HBD 1, PSA 93.01, QED 0.45
Compound (SMILES): CCOC(=O)N1CC=C2C(C1)C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)C2(C#N)C#N
InChIKey: HVARMSBQVRYMEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.55, ALogP 3.27, HBA 7, HBD 1, PSA 147.24, QED 0.63
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1
InChIKey: JNMILDAGOLDPDF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.44, ALogP 4.01, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NC1CCCC(OCCCN2CCOCC2)C1
InChIKey: YPUVSUVAEBMZCZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.62, ALogP 3.76, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccc(Cc2nsc(N3CCCN(C(=O)Nc4c(C(C)C)cccc4C(C)C)CC3)n2)cc1
InChIKey: DVRYKSGMGGNCGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 491.71, ALogP 6.43, HBA 5, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-MEKGRNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE-induced amyloid beta (1-40) aggregation by thioflavin T fluorescence-based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: QJVAZVIZFQCHAQ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.87, ALogP 2.18, HBA 5, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1
InChIKey: VTLLAVPXORKAAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 454.64, ALogP 5.05, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc[n+]([O-])c1
InChIKey: VVBZENRWLAGILS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 566.6, ALogP 5.78, HBA 4, HBD 1, PSA 64.21, QED 0.17
Compound (SMILES): CCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: PSLLOACYOKFJMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.58, ALogP 3.64, HBA 5, HBD 1, PSA 81.49, QED 0.76
Compound (SMILES): CC1(C)NC(=O)n2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: UWBJMUHRCSGGGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.32, ALogP 0.82, HBA 6, HBD 3, PSA 113.32, QED 0.76
Compound (SMILES): Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
InChIKey: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c1.[Na+]
InChIKey: UQXONPWEQVCACJ-TTZAKYJRSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.59, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.31
Compound (SMILES): Oc1cc(O)c2oc3cc(O)c4oc5cc(O)cc(O)c5oc4c3oc2c1
InChIKey: LBHQACSAGWCMAB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.27, ALogP 4.32, HBA 9, HBD 5, PSA 153.71, QED 0.2
Compound (SMILES): CN(C)CCN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: LGHZRCSNSUMFTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.49, ALogP 1.13, HBA 7, HBD 2, PSA 90.7, QED 0.73
Compound (SMILES): CC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: UASLZUHZQHHBGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.37, ALogP 5.1, HBA 2, HBD 1, PSA 45.75, QED 0.53
Compound (SMILES): CCCCn1nc(-c2ccc(C)o2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MYWMFLCKMKZDSX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 1.21, HBA 8, HBD 0, PSA 95.81, QED 0.72
Compound (SMILES): O=C1C(c2cn(CCCn3ccnc3)c3ccccc23)=C(n2ccc3ncccc32)C(=O)N1c1ccccc1
InChIKey: KOBRAAHPNOSLII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 73340 nM (pChEMBL 4.135000228881836)
Descriptors: MW 512.57, ALogP 5.22, HBA 7, HBD 0, PSA 77.95, QED 0.27
Compound (SMILES): CCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O
InChIKey: JVKLADVBMSHKIA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CCCCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: QLOFRZSKJFSZHA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 301.31, ALogP 0.03, HBA 8, HBD 1, PSA 111.35, QED 0.73
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-GBFLJEJBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: WCMOCQKBTLRSNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.45, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCE expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1
InChIKey: HSIRJJUCSDDUHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.49, ALogP 2.77, HBA 6, HBD 2, PSA 87.46, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(CN(C)Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: RVFCYGCVMBOAEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.48, ALogP 3.49, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc(F)c(F)c1
InChIKey: YYQOFYVGNYFOQT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.42, ALogP 3.71, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1ccc(F)cc1F
InChIKey: UTGCRMMHDSHMBO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.42, ALogP 3.71, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cnccn1
InChIKey: MEVBQALABMFNRZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.46, ALogP 1.56, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C=O)[nH]c(C(=O)OC(C)(C)C)c1CC
InChIKey: BNPQXRAHFOXOEJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.33, ALogP 2.52, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.[Br-]
InChIKey: RAJBLHVEYWFZKO-SUXARLGOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 434.6, ALogP 5.03, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: YFMPQZSMJXCXNI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 470.59, ALogP 4.52, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@@H]2C3)CCN1c1cccc(Cl)c1
InChIKey: KUXKOTSZBCHRDY-DZGCQCFKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 319.84, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)O)c1ccsc1
InChIKey: QESRHCRPCJJFPS-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.74, ALogP 2.87, HBA 5, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): COc1cccc(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)O)c1
InChIKey: BAXAGUFLBBTTKA-CYBMUJFWSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.37, ALogP 0.45, HBA 6, HBD 3, PSA 134.94, QED 0.62
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1ccoc1
InChIKey: ZXTWPWRJZBJTAO-LLVKDONJSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.33, ALogP -0.16, HBA 6, HBD 3, PSA 138.6, QED 0.64
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H](CNCC(=O)c2ccoc2)C(=O)O)c(C)c1
InChIKey: ZTYRCNWTSMQFEW-OAHLLOKOSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.45, ALogP 1.41, HBA 6, HBD 3, PSA 125.71, QED 0.55
Compound (SMILES): O=C(Cn1cc2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: MHUJTUBBBKNXQM-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 463.5, ALogP 3.16, HBA 5, HBD 3, PSA 105.12, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO
InChIKey: BUEJIUWXQCAQJO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.45, ALogP 4.26, HBA 7, HBD 2, PSA 89.91, QED 0.49
Compound (SMILES): O=C1N(CCN2C[C@@H]3CC[C@H]2Cc2ccccc2C3)CCN1c1cccc(Cl)c1
InChIKey: IMFBORACXDJQCD-GCJKJVERSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.96, ALogP 4.46, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2
InChIKey: FBXYVANIRBOGJQ-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 479.54, ALogP 3.13, HBA 5, HBD 3, PSA 103.43, QED 0.54
Compound (SMILES): O=C(Nc1nnc(C2CCCC2)s1)c1ccc2c(c1)OCCO2
InChIKey: NLBOYUYNLJUWQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.4, ALogP 3.22, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2c(c1)OCCO2
InChIKey: RYHIKZIUVHPAAZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in cells assessed as mobilization of intracellular calcium by FLIPR assay
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.38, ALogP 3.23, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC(CC2)C1
InChIKey: POQIHXMYRKQTOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of L-[3H]Nicotine from alpha4beta2 nAChR in rat brain homogenate by rapid filtration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.23, ALogP 2.98, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C\c1ccccc1OCc1ccccc1Cl
InChIKey: WROZZYFYCZVUFR-XMHGGMMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.84, ALogP 5.26, HBA 4, HBD 0, PSA 47.89, QED 0.44
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIKey: RBYGUUMFFCSFPY-ONUIUJJFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.52, ALogP 5.51, HBA 4, HBD 1, PSA 71.41, QED 0.28