lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: OBZZDNUJCVZFFU-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.45, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: RBNFUUJQUFQTFR-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.45, ALogP 3.87, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): CCC(CC)(c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1)c1ccccc1F.[Na+]
InChIKey: AGUQTDIYMVFWRE-DYFYCQPQSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.57, ALogP 5.66, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIKey: LRWQOJYFZBJAOO-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 = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.97, ALogP 5.11, HBA 6, HBD 0, PSA 92.99, QED 0.34
Compound (SMILES): CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2cccc(F)c2)c1.[Na+]
InChIKey: KQKQTYCJZOFZDN-FJNFCOTBSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.59, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.31
Compound (SMILES): C[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: HZNTWQAMIOKCMC-JTSKRJEESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.53, ALogP 5.17, HBA 4, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIKey: FLPRWHQUZWATIH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.39, ALogP 1.25, HBA 6, HBD 3, PSA 96.25, QED 0.77
Compound (SMILES): CC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: YMYKBPMPQKAKDN-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 388.4, ALogP 1.12, HBA 6, HBD 2, PSA 104.53, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnc3cc(C)nc(C)n23)CC1
InChIKey: VGIPYYQGXWSQEJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CCn1nc(-c2ccc(C)s2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: TZQKVBGHIPGWQO-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 319.35, ALogP 0.13, HBA 8, HBD 0, PSA 96.72, QED 0.49
Compound (SMILES): C[C@@H]1[C@@H](c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: ITYMMRKSCDTSQX-VGSWGCGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.53, ALogP 3.85, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FYINMXLPXNEBNK-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 358.35, ALogP 0.4, HBA 8, HBD 4, PSA 129.07, QED 0.53
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XEMMGXXVANKOFH-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.28, ALogP -0.92, HBA 6, HBD 5, PSA 118.83, QED 0.49
Compound (SMILES): CCn1nc(-c2ccco2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: YPGAYOUQBDJBPU-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 273.25, ALogP 0.12, HBA 8, HBD 0, PSA 95.81, QED 0.66
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(N)=O
InChIKey: BKXKYZADTBYFKB-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 403.41, ALogP 0.05, HBA 7, HBD 3, PSA 130.55, QED 0.65
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WGYVMHRMKCQIQL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.56, ALogP 3.37, HBA 7, HBD 1, PSA 85.05, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: WVSBGSNVCDAMCF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 298.01 nM (pChEMBL 6.53000020980835)
Descriptors: MW 382.46, ALogP 6.25, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIKey: FHYOMNYZIGSVNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.43, ALogP 5.26, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-VVESCEMWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1
InChIKey: DSJYNPLTSJKLJG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.73, ALogP 2.42, HBA 4, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CC(C)CCn1nc(-c2nc3ccccc3s2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: MYDWOGMGSXXIBZ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.45, ALogP 2.16, HBA 9, HBD 0, PSA 95.56, QED 0.54
Compound (SMILES): Nc1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: CPJHSQQFFZFVLU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.33, ALogP 4.77, HBA 4, HBD 2, PSA 76.82, QED 0.54
Compound (SMILES): CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccccc21
InChIKey: AYNGABNXYBWCBY-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 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 413.48, ALogP 2.97, HBA 6, HBD 1, PSA 72.16, QED 0.49
Compound (SMILES): CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(Br)cc21
InChIKey: NYWFJJLPHMRJFV-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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 492.38, ALogP 3.73, HBA 6, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(F)cc21
InChIKey: XZEICVLBXWDBAH-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 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 431.47, ALogP 3.11, HBA 6, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): CC1(C(=O)O[C@H]2C[N+]3(CCCOc4ccccc4)CCC2CC3)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: NASJAUNCFRWKJI-NTHLUGJQSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 484.62, ALogP 5.72, HBA 4, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-SVUMUAINSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2nc(-c3c(NC[C@@H](O)c4ccccc4Cl)cc[nH]c3=O)[nH]c12
InChIKey: SLFIVXXZOYCJGB-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2NC(=O)c2cc[nH]c2)CC1
InChIKey: JLIMOKFGZNPROX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in baculovirus-infected Sf21 cells by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 638.7, ALogP 3.71, HBA 7, HBD 4, PSA 146.53, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-QFBILLFUSA-N
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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)c1cccs1
InChIKey: MYLRUMTYZFICQR-LPHOPBHVSA-N
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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 343.45, ALogP 2.62, HBA 5, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZPZZUKPXBVIULS-VQRHYKMASA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 440.61, ALogP 4.4, HBA 5, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.[Br-]
InChIKey: QYOYLHDCZNMWNQ-GHFJOUEHSA-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 470.66, ALogP 4.75, HBA 5, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(C)O
InChIKey: GNHDSIPBZINXQG-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.48, ALogP 4.77, HBA 6, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)c2ccc3ccccc3n2)cc1
InChIKey: GJPPRKQDMPDONA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.34, ALogP 3.53, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)CN(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: HWLQRSMZQWZHLO-HRAATJIYSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.94, ALogP 4.34, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: RFJPDQMAQLEIQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.6, ALogP 4.23, HBA 9, HBD 2, PSA 127.18, QED 0.31
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(c4cccc(Cl)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: KYJXLHJLEGGKPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in U2OS cells by luciferase transactivation assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.05, ALogP 5.3, HBA 8, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1nccc2ccccc12
InChIKey: ITQJGYWSWDTLTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.27, ALogP 4.48, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: NGSCVSATAUBCPA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 470.44, ALogP 4.52, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): Cc1ccncc1Nc1cc(=O)n(C)c2c1cnn2-c1cc(F)ccc1F
InChIKey: SHTNULYTFRAXDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.36, ALogP 3.45, HBA 6, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)S1
InChIKey: RCUOMVATVBUDLP-OVCLIPMQSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.25, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(Cl)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PDOJWNLODLVZFW-KHEMJLMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.75, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)cc1OCCO
InChIKey: MPKPTRVJTRZSTE-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): Cc1ncc(-c2[nH]nc(CN[C@H]3CC[C@@H](F)C3)c2C)cc1F
InChIKey: HGMBWWNKONNNTI-OLZOCXBDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 306.36, ALogP 3.21, HBA 3, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): CONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1
InChIKey: OXIJPONGRSEQAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.42, ALogP 3.35, HBA 7, HBD 2, PSA 90.18, QED 0.47
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: FHXPXJFETRKRTA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.23, ALogP 2.3, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCO)CC3)oc(=O)c12
InChIKey: HOSRMBLCXOQTAZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.47, ALogP 1.94, HBA 8, HBD 1, PSA 91.93, QED 0.66
Compound (SMILES): Cc1cc(C)c(-c2nnc(NC(=O)c3cccc4c3OCCO4)s2)c(C)c1
InChIKey: XHPPODJXHQJPEZ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.46, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC3CCCCC3)c21
InChIKey: IBXVMVQPTZTSMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.43, ALogP 2.92, HBA 2, HBD 3, PSA 56.92, QED 0.81
Compound (SMILES): Cn1cc(CNCCc2c[nH]c3ccc4c(c23)CCNC4=O)cn1
InChIKey: OIODSGGCOMSLCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 323.4, ALogP 1.52, HBA 4, HBD 3, PSA 74.74, QED 0.62
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GFQWAFBXHVCNHP-LMTLIKQPSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.97, ALogP 4.73, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CN(CCN1CCN(c2cccc(C(F)(F)F)c2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: GPVQRHUFRWEYGC-LMTLIKQPSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.52, ALogP 5.1, HBA 2, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21
InChIKey: GMAPGSSLWYRDFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.88, ALogP 4.29, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): COc1ccc(OC(=O)N2CCN3CCC2CC3)cc1
InChIKey: DNXNMGVXLHOICO-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 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: CJXRQYFQNGCDJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.35, ALogP 4.7, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): CN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: FYXROFNTWQAYJG-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 421.31, ALogP 4.59, HBA 6, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(CN1CCOCC1)NCCc1c[nH]c2ccc3c(c12)CCNC3=O
InChIKey: QJSVEXLVCDJTKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.43, ALogP 0.44, HBA 4, HBD 3, PSA 86.46, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIKey: YKIIZVSLIQDZGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 450.45, ALogP 4, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: JMTMVEOVHWVKNI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 3.83, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCNCC3)c21
InChIKey: TZJJVUZBPNABSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.42, ALogP 0.61, HBA 3, HBD 4, PSA 89.26, QED 0.66
Compound (SMILES): CCc1cccc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIKey: SRKNVQGMLSKJLN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 350.42, ALogP 2.56, HBA 6, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIKey: UJBCRHUPIVHIMI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.44, ALogP 3.12, HBA 7, HBD 1, PSA 105.76, QED 0.69
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2)S/C1=C\C=C\c1ccco1
InChIKey: OEYCJZPQLSTHJG-NTOUICHMSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.8, ALogP 4.57, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): O=C(NCc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIKey: GGYCPTSEUBSTMJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCN(Cc4ccccc4)CC3)c21
InChIKey: RVBSZVJPQWPDBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells by microplate scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 445.57, ALogP 2.91, HBA 3, HBD 3, PSA 80.47, QED 0.56
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2F)c2cnn(-c3c(F)cccc3F)c21
InChIKey: LULPDPCVNZTIIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 453.42, ALogP 3.78, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccccc3)cc2c1
InChIKey: MFYDEDLDTMYCBI-CSKARUKUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 307.78, ALogP 5.09, HBA 2, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OC1CN2CCC1C2
InChIKey: OXEQYIPQOXHENY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 311.18, ALogP 2.7, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C)CC3)oc(=O)c12
InChIKey: QMVYSHSDRXYIHC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.48, ALogP 2.96, HBA 7, HBD 0, PSA 71.7, QED 0.66
Compound (SMILES): O=C1N=C(Nc2ccc(F)cc2)S/C1=C\c1cccs1
InChIKey: NCDWDTOWQJGHJG-WQLSENKSSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 304.37, ALogP 3.97, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): NC(=O)c1cc2ccccc2s1
InChIKey: GYSCBCSGKXNZRH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.23, ALogP 2, HBA 2, HBD 1, PSA 43.09, QED 0.71
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc(F)c2)c1
InChIKey: UGDCQBBWTYXMIS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.47, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)cc(Br)c3)cc2c1
InChIKey: WNGUMIAZYAHUHA-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 by patch-clamp electrophysiology assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 332.18, ALogP 4.02, HBA 1, HBD 3, PSA 65.66, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1
InChIKey: CTFJUDTWKJHYNX-IBGZPJMESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of PhA accumulation after 2 to 20 hrs relative to fumitremorgin C
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc3cc(C)ccc3nc2Cl)cc1
InChIKey: MHSSASSWLPJGFN-UXBLZVDNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.81, ALogP 5.1, HBA 3, HBD 0, PSA 39.19, QED 0.38
Compound (SMILES): CCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIKey: VKQAPUCJGXWHTG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.47, ALogP 3.51, HBA 7, HBD 1, PSA 105.76, QED 0.64
Compound (SMILES): CC1(C)SCC(CCCCC(=O)Nc2ccc3c(c2)CO[C@H](C(=O)O)C3)S1
InChIKey: IMKWGCNSYRUWJI-DJNXLDHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 409.57, ALogP 4.3, HBA 5, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C\C=C\c1ccco1
InChIKey: YEYYXHPWPNERCI-NQDFZQDQSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain expressed in Escherichia coli after 20 mins by fluorescent plate reader assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.24, ALogP 5.23, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): CC(=O)NC[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)O
InChIKey: HQNSTJQXDGMCSA-GFCCVEGCSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.39, ALogP 0.48, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccccc2)cc1
InChIKey: ARCCWIRTDHVJAI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 433.49, ALogP 4.33, HBA 8, HBD 2, PSA 97.47, QED 0.25
Compound (SMILES): CCCCC1CCC(C(=O)Oc2ccc(C(C)=O)cc2)CC1
InChIKey: UIOKOQZSMWXYEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.41, ALogP 4.79, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): N#Cc1ccnc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c1
InChIKey: HQWMAFCDWCDARE-CVEARBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccn2)c1
InChIKey: YJUZCFNGIHEGED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.47, ALogP 4.25, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccnc2)c1
InChIKey: MXEBAZXWGCNURF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.47, ALogP 4.25, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CC(=O)NC[C@@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: HMVWWOIJMGSMLE-SECBINFHSA-N
Target: Integrin alpha-V (SINGLE PROTEIN), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphavbeta3 integrin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.14, ALogP 1.31, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCc3cccc(Oc4ccccc4)c3)cc2o1
InChIKey: ORCPAHYRAWLMNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 420.46, ALogP 6.83, HBA 4, HBD 0, PSA 48.67, QED 0.28
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: AYAFHNDBQLFFQQ-IZLXSDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 566.7 nM (pChEMBL 6.25)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)Nc1ccc2c(c1)C(=O)O[C@H](C(=O)O)C2
InChIKey: QLMQFZFSYWCKOR-HIFRSBDPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.5, ALogP 3.51, HBA 6, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1
InChIKey: HMEWPOCHKKMBRE-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 506.67, ALogP 3.6, HBA 6, HBD 1, PSA 92.78, QED 0.45
Compound (SMILES): CC(F)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NPLNAXBGJDKWEL-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 407.38, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCOC)CC3)oc(=O)c12
InChIKey: INVSWQCFIQGOMZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human sputum neutrophil elastase by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.5, ALogP 2.59, HBA 8, HBD 0, PSA 80.93, QED 0.57
Compound (SMILES): CCCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: GCZBLWJRMYVJBL-MOPGFXCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 358.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 425.62, ALogP 5.15, HBA 5, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccccc1Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccncc1
InChIKey: FXRKUTVCFQIOQW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 437.57, ALogP 3.75, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PNPRTGZRPXCJFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.29, ALogP 3.4, HBA 3, HBD 1, PSA 43.84, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccc(F)cc3)cc2o1
InChIKey: GEDJJYADBOMTLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]E-3-(2-chloro-8-methylquinolin-3-yl)-1-(thiophen-2-yl)prop-2-en-1-one from mGluR1 in rat cerebellar membrane after 14 to 16 hrs by scintillation counting
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.8, ALogP 5.83, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)c1ccc2ccccc2n1
InChIKey: NEKLIGPSTUGKOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.27, ALogP 4.48, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: PQGKRUNQFUMZQM-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.34, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)O
InChIKey: XHNVHKJYGLTCDQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.44, ALogP 4.48, HBA 6, HBD 2, PSA 97.75, QED 0.51
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)S(=O)(=O)C(F)(F)F
InChIKey: HRPXFEWNYGNBNG-NEPJUHHUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.43, ALogP 2.14, HBA 4, HBD 1, PSA 83.71, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CN(C1CC1)S(=O)(=O)C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: LOTNXXFJKBJHID-OCCSQVGLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by mass spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.47, ALogP 2.67, HBA 4, HBD 1, PSA 83.71, QED 0.45
Compound (SMILES): COc1cccc(C(=O)c2ccc3ccccc3n2)c1
InChIKey: QASMISANUPMTGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.3, ALogP 3.47, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)c1ccc2ccccc2n1
InChIKey: RINJAHKCIPZTSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells by [35]GTPgammaS binding assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.3, ALogP 3.47, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): c1ccc2c(c1)ccn2CCCCn1ccc2ccccc21
InChIKey: IYTCVCIPYHQQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.39, ALogP 5.08, HBA 2, HBD 0, PSA 9.86, QED 0.45
Compound (SMILES): Fc1ccc2c(ccn2CCc2c[nH]c3ccc(F)cc23)c1
InChIKey: IATLPOGHDMIAKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.32, ALogP 4.64, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: HLSYGDSWXJGENX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.35, ALogP 2.49, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(C#N)c1
InChIKey: XRMUPVMLIVXXAW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.37, ALogP 2.22, HBA 6, HBD 1, PSA 113.05, QED 0.75
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4cccnc4)CC3)C(C)(C)C2)cc1
InChIKey: KFRSZZULQFGVFW-ICTSCBFQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 525.74, ALogP 6.54, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIKey: YHFQMWFGXWPJJT-NPFZYRJPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.45, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)N1CCC(=CC(=O)N[C@@H]2CCN(Cc3ccc4cc(F)ccc4c3)C2)CC1
InChIKey: IJNQDTPSBBJNGA-AREMUKBSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 501.6, ALogP 4.54, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: WWYCEUZRECUBAR-NKRFCKFISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.56, ALogP 4.59, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cc(F)cc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: OGKTZPPCIHRDMM-NTSMHBIDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.54, ALogP 4.96, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NYOPRXQTXYICBQ-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)cn2c1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIKey: CJFKJGHOSKSMBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 422.41, ALogP 5.54, HBA 4, HBD 1, PSA 59.29, QED 0.47