lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: FHVPAHZKIWJCCH-WWNCTWDHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 714, ALogP 9.94, HBA 6, HBD 1, PSA 94.83, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MMXSBHIHNUQNHB-MBSFSUHJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.76, ALogP 6.75, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZYPYAXPTWKNCLK-LPSCLBFBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1477.64
Compound (SMILES): CCCCOC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: HLQTVKQQCLCTAD-MTNYTLHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.6, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WETFZGHSTBKWHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 5.23, HBA 4, HBD 1, PSA 48.99, QED 0.47
Compound (SMILES): Cc1cc(Nc2ccc(C#N)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: OSXANEXPVMBTSQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.48, ALogP 4.22, HBA 8, HBD 2, PSA 107.58, QED 0.42
Compound (SMILES): ClCCCc1nc(-c2ccc(Br)cc2)no1
InChIKey: JHGCZSOBDKKCPY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.57, ALogP 3.67, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(C#N)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: KZNDNGJCFUTVMP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.41, ALogP 3.01, HBA 6, HBD 0, PSA 88.1, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc(-c3cc(Nc4cccc5ncccc45)c4c(n3)CCNC4=O)c2)cc1
InChIKey: RPBWQGWUJPZURH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.59, ALogP 6.17, HBA 6, HBD 2, PSA 93.21, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)c4ccccc4)ccc3n2CCC(C)C)cc1
InChIKey: FJNDZDSDPFGOPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.58, ALogP 6.32, HBA 4, HBD 1, PSA 56.15, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIKey: GKKGQYUDPJMUAL-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 430.46, ALogP 4.08, HBA 4, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): c1ccc(CN2CCC(Nc3nc4ccccc4o3)C2)cc1
InChIKey: QAMVXNUZKMRPQD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.37, ALogP 3.51, HBA 4, HBD 1, PSA 41.3, QED 0.8
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)C
InChIKey: OOMVSXFYZPDSEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 296.4, ALogP 3.97, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CN(C)CCn1nnnc1SCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QHXORWQJCWUMAN-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human CYP24A1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.38, ALogP 2.42, HBA 9, HBD 1, PSA 84.89, QED 0.51
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)c(F)c1)N1CCC1
InChIKey: URJCFTFWQZOXMS-TZIWHRDSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.99, ALogP 4.37, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CN3CCOCC3)n([C@H](C)COC(F)F)c12
InChIKey: QZHDKVJVAHXYTH-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 using acetylated histone H4 peptide as substrate by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.53, ALogP 4.5, HBA 9, HBD 0, PSA 87.67, QED 0.35
Compound (SMILES): Cc1ccc(C#N)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: QPKCUVJLURZDSQ-JTSKRJEESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.52, ALogP 5.13, HBA 6, HBD 1, PSA 89.16, QED 0.59
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc4c(c3)OCO4)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: NCFZUIHHRVESFV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.52, ALogP 3.8, HBA 7, HBD 0, PSA 77.02, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N(OCc2ccccc2)C(C)C(=O)O)cc1
InChIKey: ZRWFONLZNIKEEL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.35, ALogP 2.74, HBA 4, HBD 1, PSA 76.07, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(CNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cc2)cc1
InChIKey: GPQPTJSUKRSGBL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 594.76, ALogP 7.66, HBA 7, HBD 2, PSA 75.2, QED 0.16
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: DYYISJDEAFXAFE-KRWDZBQOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.43, ALogP 2.94, HBA 5, HBD 4, PSA 100.27, QED 0.49
Compound (SMILES): Cc1ccc2nc(-c3cccc(Cl)c3)c(NCc3ccccc3)n2c1
InChIKey: TXMKPVYVKDGHAI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.85, ALogP 5.58, HBA 3, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cccn1
InChIKey: RMQXUTRSPNKGFB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 363.38, ALogP 0.66, HBA 6, HBD 2, PSA 119.97, QED 0.6
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CCCC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: XRLVLOZDTWWSAO-COCLCPAESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 869.12, ALogP 11.83, HBA 6, HBD 2, PSA 122.24, QED 0.19
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cn2)n1
InChIKey: HCPNIIGCYVOXFN-ZDUSSCGKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.43, ALogP 3.08, HBA 8, HBD 0, PSA 102.83, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIKey: BTJQIRXOHLHCKS-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.4, ALogP 4.47, HBA 5, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): CCC[S+]([O-])c1sc2nc(-c3nccs3)cc(C)c2c1N
InChIKey: DSYMJUVGXQAWHS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.5, ALogP 3.83, HBA 6, HBD 1, PSA 74.86, QED 0.73
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: ZUGQSSCMJHOUMY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP or [3H]cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.43, ALogP 4.72, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: OEGQALAEIRIOKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 559.14, ALogP 6.63, HBA 5, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(Cc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: GSMRFOIPIBLGLR-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.41, ALogP 6.35, HBA 4, HBD 0, PSA 49.58, QED 0.33
Compound (SMILES): CC(C)(O)c1cncc(-n2nc(C3CC3)c3ccccc32)c1
InChIKey: LTYMEDPKWFPKTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.37, ALogP 3.53, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cn1cc2c(n1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: KQLSFTLKDUMXDM-RUDMXATFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.95, ALogP 2.53, HBA 9, HBD 2, PSA 148.13, QED 0.36
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c[nH]c2ncccc12
InChIKey: SVSPWLITVUSKEI-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 261.33, ALogP 2.05, HBA 4, HBD 2, PSA 57.78, QED 0.61
Compound (SMILES): COC(=O)/C=C/Oc1ccc(OC)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
InChIKey: GASPQXONSWHOKE-IUAKAWKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 685.53, ALogP 6.47, HBA 8, HBD 0, PSA 117.44, QED 0.06
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccncc3)n2)CC1
InChIKey: HOICVYBFFXXBGR-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 519.87, ALogP 2.73, HBA 8, HBD 2, PSA 134.82, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1.Cl
InChIKey: URLRSAIUSUXDOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 502.62, ALogP 4.15, HBA 6, HBD 2, PSA 97.13, QED 0.4
Compound (SMILES): O=C(CCC#Cc1ccccc1Cl)NC1=C(C(=O)O)CCCC1
InChIKey: CJXRUYLKNHUDNN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.8, ALogP 3.5, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2cc(O)c(O)cc2Br)c1
InChIKey: ORMIOBDMECQFGI-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 121.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.18, ALogP 3.13, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): CC(C)c1cc(C(=O)Nc2nc3ccccc3[nH]2)no1
InChIKey: MBGCFPJUBAGAPM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 270.29, ALogP 2.93, HBA 4, HBD 2, PSA 83.81, QED 0.77
Compound (SMILES): CCCCCn1c(C)c(C2CC2)c(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: OSWKOAIKJNBMLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 2.3, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C1CC1)C(C#N)=C(N)O2
InChIKey: GXQYUCJQHGIPPL-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 549.6, ALogP 4.5, HBA 7, HBD 2, PSA 125.1, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2c(C)n(-c3ccc(-c4ccccc4)cc3)c3ccc(OC)cc23)cc1
InChIKey: HVGBYZYYTWHRCX-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 726.86, ALogP 6.88, HBA 7, HBD 3, PSA 131.52, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccnc3)nc3ncccc23)cc1
InChIKey: OGPORPZDADCBLP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.33, ALogP 3.74, HBA 7, HBD 1, PSA 106.73, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(C)cc3c2=O)cc1
InChIKey: FLEHTUBDZXVSSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C3CC3)c3c(N)ncnc32)C1
InChIKey: MOLYQESFEXWLIR-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 312.38, ALogP 1.64, HBA 6, HBD 1, PSA 89.93, QED 0.87
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCc1ccc(N)cc1
InChIKey: OUCDMFZWSRJXEG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.59, ALogP 3.78, HBA 6, HBD 3, PSA 86.36, QED 0.25
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: YYWDXHXCQIOLOT-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(NC(C)=O)c3)c3cccnc3n2)c1
InChIKey: RHZGASIIAZAERO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.43, ALogP 4.4, HBA 6, HBD 2, PSA 89.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(Br)cc2)cc1
InChIKey: ZDOBTWPNIVHJSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.37, ALogP 3.3, HBA 5, HBD 3, PSA 120.93, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C)cc1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: QEHHMJDWRLLQNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 975.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C#N)CCc1ccccc1
InChIKey: IAJKNEKSFREFIT-ISMBWIMKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.55, ALogP 4.52, HBA 4, HBD 2, PSA 91.22, QED 0.51
Compound (SMILES): Cc1ncccc1COc1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIKey: VRBCOFURTPKRNH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.46, ALogP 3.44, HBA 5, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): c1ccc(-c2nscc2Cn2ccnc2)cc1
InChIKey: YPEWBNWSYYFZIS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 241.32, ALogP 3.05, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FTJNNTDFLZORAB-NMZVVFAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 504.63, ALogP 2.91, HBA 6, HBD 3, PSA 93.47, QED 0.56
Compound (SMILES): C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc21
InChIKey: WGQWOKFBEZMDRZ-RAQUAXEKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 509.59, ALogP 4.86, HBA 6, HBD 1, PSA 78.57, QED 0.4
Compound (SMILES): O=C(CCC#Cc1ccc(O)cn1)NC1=C(C(=O)O)CCCC1
InChIKey: TXQSOFHYCDYPCC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.34, ALogP 1.95, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): Cn1nccc1-c1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: TWCXBCJSSTZYMV-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.45, ALogP 4.77, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2c(C)cc(C)cc2C)CC[C@]314
InChIKey: QEBGRLWRZZWFEG-FSQJKEEFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 618.75, ALogP 4.3, HBA 7, HBD 1, PSA 109.52, QED 0.41
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIKey: GJQZHAXJIUGDCY-HKBQPEDESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 3.5 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 622.65, ALogP 2.68, HBA 10, HBD 1, PSA 137.76, QED 0.31
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(OC)cc(C(F)(F)F)c2)c2ncc(Br)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: QVYBBHNZDUNNTK-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.58, ALogP 8.06, HBA 6, HBD 0, PSA 67.79, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSCCCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: BQCJBGRYZXQOJI-NRRUHYSXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2603.14
Compound (SMILES): Cc1ccc(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)cc1C.[Na+]
InChIKey: PSAYFBITIHCBSP-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4C(F)(F)F)cn3)n2)s1
InChIKey: WSLZORFLLFNABI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 614.6, ALogP 5.72, HBA 10, HBD 1, PSA 100.03, QED 0.29
Compound (SMILES): COc1cccc(-c2cc3cc(Cl)cc(Cn4nc(C(=O)O)cc4C)n3n2)c1
InChIKey: VHHVQHFVZFIJNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.83, ALogP 3.91, HBA 6, HBD 1, PSA 81.65, QED 0.55
Compound (SMILES): CN(CCO)C(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: FDMWPPUFQNIOPL-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 443.59, ALogP 5.11, HBA 3, HBD 2, PSA 60.77, QED 0.61
Compound (SMILES): OC(COCc1ccccc1)C[Se]c1ccccc1
InChIKey: MOSGUYVWZWXILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.28
Compound (SMILES): CCOC(=O)C1Oc2cccc(OCC(O)CNC(C)C)c2C1C
InChIKey: GWVSFUQNNCQLAC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2-AR (unknown origin) expressed in baculovirus infected sf9 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.42, ALogP 1.85, HBA 6, HBD 2, PSA 77.02, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2coc3c(N4CCc5cc(S(C)(=O)=O)ccc54)ncnc23)CC1
InChIKey: DBYKBZFYJFJRCK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.61, ALogP 4.44, HBA 8, HBD 0, PSA 105.84, QED 0.52
Compound (SMILES): CN1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-]
InChIKey: KUVXGHGZPNQKTQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.55, ALogP 3.65, HBA 3, HBD 0, PSA 13.6, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2[nH]nc(-c3ccncc3)c2-c2ccccc2)c1
InChIKey: WRBFHBIIEVVYIJ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.55, ALogP 5.68, HBA 4, HBD 3, PSA 82.7, QED 0.28
Compound (SMILES): Cc1cc(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1Cl
InChIKey: WRLGJSVRFOTDKJ-GFCCVEGCSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.34, ALogP 3.61, HBA 8, HBD 2, PSA 115.1, QED 0.47
Compound (SMILES): O=C1C(C(=O)N2CCCCC2)=C(Nc2ccccc2)O/C1=C\c1c[nH]c2ncccc12
InChIKey: BIVQAKMJEHVJCF-RGEXLXHISA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.47, ALogP 3.84, HBA 5, HBD 2, PSA 87.32, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: NOMCDJHIRFXDGO-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.51, ALogP 3.43, HBA 6, HBD 3, PSA 96.89, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-QDUSTFBWSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): COc1ccc2c(C3CC(=O)NC3=O)c[nH]c2c1
InChIKey: NXKCBNXCDAFMKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.25, ALogP 1.31, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): CCn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: ZHRMSRUHJOTLTL-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.36, ALogP 3.98, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)c(Cl)c1
InChIKey: JXKJVRGHQGOSMU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491, ALogP 4.09, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CCCOc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
InChIKey: URDMZBKELOFRSX-VYJJCVKJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.49, ALogP 0.92, HBA 10, HBD 7, PSA 177.14, QED 0.26
Compound (SMILES): COc1ccc(N(C)c2nc(N)nc3c(Cc4ccccc4)c[nH]c23)cc1
InChIKey: OINWQMFPLYPJMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 359.43, ALogP 3.91, HBA 5, HBD 2, PSA 80.06, QED 0.56
Compound (SMILES): CCc1cc(-c2ccc(-n3c(-c4cccs4)cc(/C=C4\SC(=O)NC4=O)c3-c3cccs3)cc2)ccc1/C=C1\SC(=O)NC1=O
InChIKey: DUBOMYBLNFQAAX-SZVCAHDZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 665.84, ALogP 8.81, HBA 9, HBD 2, PSA 97.27, QED 0.17
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C2CCN2C(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: BZKNNTULLXYXIY-PMRUMLPOSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1688
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OC)c1
InChIKey: VQLUIPPOGYKKSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.46, ALogP 3.89, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: QPIFMCLNACVAAT-GEWABHDNSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.41, ALogP 1.74, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: RDISTOXSPWHYOS-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.47, ALogP 4.07, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): N#Cc1ncc(F)c(N(CCCc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1
InChIKey: LBAJLKKMTVPOIH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.86, ALogP 4.51, HBA 6, HBD 0, PSA 71.27, QED 0.56
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: ICMFYVOUDGRBLG-VFHHBZAHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human RORalpha expressed in human Jurkat cells assessed as inhibition of transcriptional activity after 10 mins by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.58, ALogP 4.02, HBA 5, HBD 2, PSA 108.83, QED 0.61
Compound (SMILES): O=C(CSC(=S)NN1CCSCC1)NCc1ccc2c(c1)OCO2
InChIKey: LXVUUHBAQDQSGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 385.54, ALogP 1.6, HBA 7, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCC(N4CCCC4)CC3)cc2N1
InChIKey: ZVLRSTBOUBXPMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.58, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)[nH]c2c1)c1ccccc1C(=O)N1CCOCC1
InChIKey: RKLMDWSQBIOEFV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.02, ALogP 5.23, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): COc1ccc(NNC(=O)c2c(C)n(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc23)cc1
InChIKey: PLMFRDZAZXIWSY-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 700.8, ALogP 5.92, HBA 10, HBD 3, PSA 154.06, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21
InChIKey: VPFMOKLAKWAVBX-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.37, ALogP 2.33, HBA 6, HBD 0, PSA 66.24, QED 0.85
Compound (SMILES): CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: FGUAQYXGDVSXPL-SQJMNOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F
InChIKey: GZSYUTDYBGNVIQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.77, ALogP 5.28, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(C#N)ccc32)c1
InChIKey: BIWXIDYEYCQZEV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 278.32, ALogP 2.52, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): CN(C)c1nc2cccc(-c3ccc(C#N)cc3)n2n1
InChIKey: ASOXOTNINWKTME-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 263.3, ALogP 2.33, HBA 5, HBD 0, PSA 57.22, QED 0.71