lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ORVOZCGAFYHUQP-VBJKHNKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell lysates using radiolabeled cortisone as substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 462.59, ALogP 2.54, HBA 4, HBD 2, PSA 102.3, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1)C(=O)N2
InChIKey: CFEPMQSRXBRVHM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.35, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CN(C)CCOc1ccc(Nc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: LFYHFRXDXCYJJQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.48, ALogP 4.56, HBA 7, HBD 3, PSA 95.17, QED 0.37
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)CC1
InChIKey: ROEDEHJYQJQQNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 730.7, ALogP 7.84, HBA 8, HBD 3, PSA 132.28, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
InChIKey: WUFWITFQSRNLLX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.35, ALogP 4.56, HBA 8, HBD 2, PSA 144.32, QED 0.28
Compound (SMILES): Cl.Cl.N=C(N)/N=C(\N)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FLRJAUMFLGVKBZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.76, ALogP 0.67, HBA 2, HBD 3, PSA 94.73, QED 0.52
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCC4)cc21
InChIKey: MAARTLAEHFIPPW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.43, ALogP 4.58, HBA 6, HBD 1, PSA 82.81, QED 0.5
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: MKYOYWSMPLRHDW-SSKMXYOESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.69, ALogP 6.43, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: YXAUESXRNXRXCG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.76, ALogP 3.2, HBA 5, HBD 3, PSA 108.75, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: XDRMHEGMJICFEX-WGDAMICVSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1187.49
Compound (SMILES): CC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1CC1Cc2cc(F)ccc2C1=O.[Br-]
InChIKey: HEXPJVUZJXFYIG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.88, ALogP 4.62, HBA 2, HBD 0, PSA 38.02, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)OC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: FVCUETVFTFPUEO-CHLGYZHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1134.43
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccccc3Cl)c2)N=C2SCCCN12
InChIKey: RERCLTVAGBXAHI-PYCFMQQDSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: YTDGKJSTDXWUTM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 263.3, ALogP 3.48, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): Oc1ccccc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1
InChIKey: PIPVVXXXDHECFG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): O=c1[nH]c2scc(-c3ccc(Cl)cc3)c2c(=O)n1O
InChIKey: XYODWLVSDUEGOQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: YPYXPEXPHVLNMR-QHCPKHFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): CCC1Oc2c(Cl)cc(Cl)cc2C2CC(C)=NN2C1=O
InChIKey: ATGXKSCIHUETFM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 313.18, ALogP 3.81, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)CCC4)nc21
InChIKey: ZNQAYBXPYCPXSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.45, ALogP 4.53, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=c1c(O)coc2ccc(CC3CCCCC3)cc12
InChIKey: YVKKAQYVRYRTKW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 258.32, ALogP 3.62, HBA 3, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccs1)C(=O)O
InChIKey: JMKFNKYDQCSAJT-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2nc(CN(C)C)oc2c1)c1ccccc1
InChIKey: LVBZLTHFSNGRBN-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.51, ALogP 4.61, HBA 7, HBD 2, PSA 96.7, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1O
InChIKey: ATSUEBMMIJWARK-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by susbtrate addition and measured after 15 mins by HRP and Amplex Red reagent based fluorometric analysis
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 297.35, ALogP 2.77, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1ccc(O)cc1
InChIKey: OVFXYHHZLWWAJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.64
Compound (SMILES): C#CCNC1CCc2c(OCCc3cccc(Cl)c3)cccc21
InChIKey: ZIBPHAICTSXSNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 325.84, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)ccn3)c(F)c2)CC1.O=CO
InChIKey: YSJPPBCLBOISNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 600.72, ALogP 2.69, HBA 10, HBD 1, PSA 109.36, QED 0.35
Compound (SMILES): COc1cc2nc(CC3OC(=O)c4ccccc43)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: FKUHHOLLMINNAR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.63, ALogP 2.5, HBA 9, HBD 2, PSA 145.97, QED 0.39
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCCC(=O)NO
InChIKey: YNXQVNCAJRXSAG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 667.68, ALogP 8.79, HBA 5, HBD 3, PSA 103.26, QED 0.1
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: INHCSDACMQCJCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.62, ALogP 2.84, HBA 9, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCOc1cc(F)cc(-c2ccc3cn[nH]c3c2)c1
InChIKey: RHSKLRRDCFVEQR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 256.28, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Cl.O=c1[nH]c2c(c(=O)n1O)C1CCN(Cc3ccccc3)CC1S2
InChIKey: TYSNAZGWXMOCQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.4, ALogP 1.24, HBA 6, HBD 2, PSA 78.33, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)cc1
InChIKey: DDHFNAASWMLNPJ-NTEUORMPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.4, ALogP 2.35, HBA 6, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): O=C1CC(NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: SYSHFXMDZYEOCI-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.41, ALogP 3.13, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: NHZYGJYQIJWYMS-WBVMMGACSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 910.98, ALogP -0.4, HBA 12, HBD 11, PSA 350.85, QED 0.06
Compound (SMILES): COc1cccc(C)c1NC(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: PVQTZWLKDDZVGY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.13
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1
InChIKey: FCCWXNXBNGXOKV-INIZCTEOSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.44, ALogP 1.93, HBA 5, HBD 2, PSA 102.15, QED 0.83
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNS(C)(=O)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: XCMPGEYXDICFAF-JDCMAIOWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.73, ALogP 4.19, HBA 4, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(NCC4CC4)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DBTUXAQQDZKWMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 611.67, ALogP 5.47, HBA 9, HBD 2, PSA 124.56, QED 0.24
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: ZHWWUJBSFGQKFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.94, ALogP 3.21, HBA 9, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccc(O)cc21
InChIKey: OXGPLAHKYBLXMW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.57, ALogP 6.03, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1cccc(OC)c1
InChIKey: QJSLTFGKUMFWNG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.55, ALogP 4.39, HBA 8, HBD 3, PSA 135.3, QED 0.16
Compound (SMILES): CCCc1cc(C(=O)c2cc[n+]([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2C(N)=O)ccn1
InChIKey: WDPRSXVGBACOPQ-ZTVSOPISSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 811.62, ALogP -1.44, HBA 19, HBD 8, PSA 348.22, QED 0.04
Compound (SMILES): CNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIKey: DAYAIOIYCDOBQR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH by surface plasmon resonance assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.62, ALogP 5.46, HBA 7, HBD 3, PSA 91.41, QED 0.27
Compound (SMILES): O=S(=O)(Cc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)NCCO
InChIKey: RXWBLXQOOXDHDE-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 569.68, ALogP 3.31, HBA 8, HBD 2, PSA 98.66, QED 0.41
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)NCCCCCC(=O)NCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CCCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CLNBJAPGQALKME-NQWOLCANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1683.97
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@H]1C[C@@H](O)C1
InChIKey: SUVBFRRRQUCYKU-IYBDPMFKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.42, ALogP 4.07, HBA 4, HBD 2, PSA 74.97, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c(F)cn1.[Na+]
InChIKey: FQUISMKOUQEKFR-MPPDBISVSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C3CCC3)c12
InChIKey: CVWDIZHBOGARFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 457.54, ALogP 5.67, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1ccc(F)c(F)c1
InChIKey: VCOSHOBJZUQNSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 343.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): COc1ccc(N2CCN=C2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XMHBULSHOGYPBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 331.4, ALogP 1.61, HBA 5, HBD 1, PSA 84.99, QED 0.92
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: QQIBJFMXQBDPGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.58, ALogP 4.23, HBA 8, HBD 2, PSA 138.25, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]nc(Nc3cccc4ccccc34)c2c1)C1CCOCC1
InChIKey: WMMOWBCDCOMAGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.46, ALogP 4.82, HBA 4, HBD 3, PSA 79.04, QED 0.47
Compound (SMILES): Cc1c2c(n(C[C@H]3CC[C@H](C(=O)O)CC3)c1C)CCC(F)(F)C2
InChIKey: MMCIWMBVRIYPFE-HDJSIYSDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.4, ALogP 4.12, HBA 2, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2ccc(N=Nc3ccccc3)cc2)C1
InChIKey: SUQCNZSNLGXHRK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 375.47, ALogP 5.03, HBA 4, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: KAZIDTOHSJUEBD-RBGJJZJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3ccc(C)cc3)CC4)cc2)CC1
InChIKey: SLPZBKNFHVXZRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.63, ALogP 3.55, HBA 5, HBD 2, PSA 98.4, QED 0.57
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-RRFIJEHKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 520.74
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: IZQCNZHZNNGHED-LICLKQGHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 13904 nM (pChEMBL 4.860000133514404)
Descriptors: MW 285.37, ALogP 2.62, HBA 3, HBD 3, PSA 70.64, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XSLQEOSGBAUMSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 576.62, ALogP 6.26, HBA 7, HBD 1, PSA 94.59, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2cccc(N=Nc3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.45, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc6c(c5)OCCO6)cc4c32)ccc1C
InChIKey: SLKAFUZHONQYQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 489.53, ALogP 5.41, HBA 6, HBD 1, PSA 82.45, QED 0.27
Compound (SMILES): CNC(=O)CN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCN(c2ccccn2)CC1
InChIKey: YEXLLXYWKQMRML-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH by surface plasmon resonance assay
Measurement: Kd = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.53, ALogP 2.05, HBA 6, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): CC(Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccccc1
InChIKey: YJXOISPYJORRTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.45, ALogP 4.19, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): NC(=S)N/N=C(\Cc1ccccc1)c1ccc(C2CCCCC2)cc1
InChIKey: UCAVCDVUJCIYAW-BSYVCWPDSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.52, ALogP 4.51, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): Nc1ccc(-c2ccc3c(NC(=O)CC45CC6CC(CC(C6)C4)C5)cccc3n2)cc1
InChIKey: DATNANISPPEHNZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.55, ALogP 6.03, HBA 3, HBD 2, PSA 68.01, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccc(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: XOFYZVWRLWKPOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 472.49, ALogP 5.22, HBA 4, HBD 1, PSA 87.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccccc3)c2C(F)(F)F)cc1
InChIKey: AUTAZJSVHVHZSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 396.35, ALogP 2.16, HBA 6, HBD 1, PSA 107.94, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIKey: WPRMTFRRWGVAEV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.46, ALogP 3.48, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(Cl)c3)cc21
InChIKey: JEKCWTAFYSEFCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.84, ALogP 5.3, HBA 5, HBD 1, PSA 73.58, QED 0.47
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: YUQFGXOAMDWWBP-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 631.67, ALogP 6.38, HBA 9, HBD 0, PSA 85.22, QED 0.12
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OCCN)c(Cl)c1Cl
InChIKey: ZULGXNHZZBSKKR-VIFPVBQESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.31, ALogP 2.39, HBA 7, HBD 5, PSA 168.13, QED 0.33
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(OC5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: ZXFIIJCCESEKPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 459.55, ALogP 3.5, HBA 7, HBD 0, PSA 80.68, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(F)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: GRMYXZAQEZTSGZ-KZGZZEQFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2158.58
Compound (SMILES): C=C(C)[C@@H]1CCC2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-JZHPEXRDSA-N
Target: Human immunodeficiency virus type 1 Gag protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77YG1
Assay: Binding affinity to wild type HIV1 gag polyprotein containing viral like particle
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2)c1
InChIKey: ZMKLPAJURKFWIQ-INIZCTEOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.46, ALogP 0, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): COc1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: GXHPZKCKUQKTOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.38, ALogP 5.22, HBA 6, HBD 2, PSA 84.95, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CDPZCHYPADBVMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.569 nM (pChEMBL 9.239999771118164)
Descriptors: MW 334.35, ALogP 3.39, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NC4CCNCC4)nc3)cc2c1SCC
InChIKey: MTFYKONVOGOKIM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.61, ALogP 4.66, HBA 8, HBD 2, PSA 85.37, QED 0.35
Compound (SMILES): Fc1ccccc1N1CCN(CCCNc2cncc(Cl)n2)CC1
InChIKey: SNZBWZJDHITSSV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.84, ALogP 2.89, HBA 5, HBD 1, PSA 44.29, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: YFTJITLJUSXOMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 590.73, ALogP 5.63, HBA 9, HBD 3, PSA 146.1, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c2cccc(NC(=N)N)c2)cc1
InChIKey: MIFZAPHWMCAHQZ-KRWDZBQOSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP 0.01, HBA 6, HBD 7, PSA 195.73, QED 0.18
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: NDXMKBPTGVXGBT-ZQHSETAFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 425.53, ALogP 6.18, HBA 4, HBD 1, PSA 65.26, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@@H](C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUTHGGAQPYAKKU-ISGRIPCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.44, ALogP 0.31, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4)nc23)CC1
InChIKey: MULJYBKBNNPWOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.35, ALogP 2.04, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): O=C1/C(=C\c2ccccc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: NQVBHGUWFFWDGM-WJGQKVTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 50920 nM (pChEMBL 4.289999961853027)
Descriptors: MW 371.47, ALogP 4.89, HBA 4, HBD 0, PSA 45.56, QED 0.61
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(Br)c5)c4)s3)ccc2C1=O
InChIKey: AFDQFKHLOFEUFU-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.46, ALogP 5.63, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): Cc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UHZNZGTWJIZDBS-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 51540 nM (pChEMBL 4.289999961853027)
Descriptors: MW 442, ALogP 4.77, HBA 5, HBD 1, PSA 50.52, QED 0.49
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O
InChIKey: NRRQQQHLUUOBET-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(C#N)cc3)c3cc([N+](=O)[O-])ccc3n2)c1
InChIKey: WXTCWMHQXNRPEX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 397.39, ALogP 4.83, HBA 7, HBD 1, PSA 113.97, QED 0.38
Compound (SMILES): Nc1snnc1-c1ccccc1
InChIKey: VPHYLVGCMWSAEJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc(OC)c3c1OCO3)OCO2
InChIKey: BZHRIIYJBLQRMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 = 615.51 nM (pChEMBL 6.210000038146973)
Descriptors: MW 683.76, ALogP 6.44, HBA 11, HBD 2, PSA 135.7, QED 0.12
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1cc(Cc2ccccc2)n(C(=O)NCc2ccccc2)n1
InChIKey: HUSWSLDVBOVMIW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.63, ALogP 5.65, HBA 6, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIKey: HKRNSYGZMDCKGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39