lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(F)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AIVPAWKVFHFNSZ-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 523.42, ALogP 6.26, HBA 7, HBD 2, PSA 88.51, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCOCC3)n2c1
InChIKey: KLJLXDGDXSJCRA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.37, ALogP 3.51, HBA 6, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): CC1(C)CCc2cccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c2O1
InChIKey: JJHUPQVQOKRLAI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.54, ALogP 4.48, HBA 5, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Br)oc2ccc(O)cc12
InChIKey: XENUSTJYMLSQTH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 361.19, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: XJWULGMIOYKOGT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 321.46, ALogP 4.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: UZQWEZPRVHDNKH-HRAATJIYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human EDG3-Ga15-bla expressed in HEK293T cells after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.51, ALogP 4.16, HBA 6, HBD 3, PSA 114.9, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: GBMDFZRFAMTRLI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.5, ALogP 3.82, HBA 6, HBD 2, PSA 72.97, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: CISGUQWJHJWBKI-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 951.63 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.69, ALogP 5.06, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COc1ccccc1-c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: OXMSPZWCNFONTG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.81, ALogP 5.62, HBA 5, HBD 2, PSA 73.31, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3F)CC2)cc(C(C)(C)C)c1O
InChIKey: RXSZVSISAHLZBD-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c1
InChIKey: SKRTVZWKEGXSKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.38, ALogP 2.21, HBA 6, HBD 4, PSA 164.66, QED 0.36
Compound (SMILES): c1ccc(OCC2CC2)c(CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1
InChIKey: SVUJKKUKCQKMKG-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 3.76, HBA 6, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
InChIKey: FXAMLICIOFJBJL-RKFFNLMFSA-N
Target: Proteasome subunit beta type-1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P38624
Assay: Inhibition of yeast 20S proteasome beta1 subunit using fluorescent substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 459.59, ALogP 2.17, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: KFFPNNIJIGOPQI-MZCHELMPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 477.47, ALogP -2.06, HBA 11, HBD 6, PSA 190.5, QED 0.23
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccc(O)cc12)C1CCCCC1
InChIKey: FVQYDNJMRKXPES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.44, HBA 5, HBD 1, PSA 54.7, QED 0.83
Compound (SMILES): Nc1oc2c(-c3cc(Cl)cc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: CDIOTLFFDHTDCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.67, ALogP 6.92, HBA 4, HBD 2, PSA 64.08, QED 0.38
Compound (SMILES): CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12
InChIKey: UTCDALCXQDRSJR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant Aurora B (unknown origin) using TAMRA-PKAtide as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.58, ALogP 4.27, HBA 5, HBD 3, PSA 118.36, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccccc1
InChIKey: RGXLZUOJOVUHAT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.16, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: SSZHAOLXDMZGQV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.6, ALogP 2.84, HBA 7, HBD 1, PSA 93.41, QED 0.56
Compound (SMILES): COc1ccc(C(C/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: IIXMGYFUVJQBED-ONEGZZNKSA-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 and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 409.53, ALogP 4.58, HBA 4, HBD 1, PSA 59, QED 0.61
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: SHZMAXSIYKVWTC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 326.32, ALogP 5.39, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4)SC3)cc2[nH]1
InChIKey: PNJQHHXWPZEHTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Alexa-Fluor tracer-647 by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Kd = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.41, ALogP 2.45, HBA 5, HBD 3, PSA 85.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: JUMLIGNXGODMQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.42, ALogP 2.71, HBA 7, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O
InChIKey: OAJLMFWIFAWMDP-QWRGUYRKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 428.37, ALogP 0.4, HBA 6, HBD 6, PSA 195.02, QED 0.26
Compound (SMILES): CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: IFWVLGPLNBTTFN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.84, ALogP 6.01, HBA 5, HBD 2, PSA 73.31, QED 0.43
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)c1
InChIKey: WLHOJGUAXPKUMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=C(O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
InChIKey: KVJHJSIBAQZAOQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by mammalian one hybrid assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 605.84, ALogP 6.09, HBA 8, HBD 2, PSA 121.81, QED 0.25
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CC3)CC1)cn2C
InChIKey: MMIAPZBOJFPDKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.54, ALogP 4.12, HBA 5, HBD 1, PSA 91.02, QED 0.66
Compound (SMILES): N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIKey: LNFHKGBOZWRFAD-OPHFCASCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 630.99, ALogP 3.82, HBA 7, HBD 2, PSA 139.52, QED 0.36
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1ccccn1
InChIKey: VPYIBVZWTOMGGV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 248.67, ALogP 2.77, HBA 3, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CN=[N+]=[N-])CC12CC2
InChIKey: XHYWZSFCPCGCCZ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.36, ALogP 1.7, HBA 5, HBD 1, PSA 113.88, QED 0.52
Compound (SMILES): COCC1c2c(-c3ccncc3)c(-c3cccc(C)n3)nn2CC1(C)C
InChIKey: RUUMQGIGKGSSDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.09, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1C
InChIKey: ZTSZMVPLKHSHGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 233.23, ALogP 1.29, HBA 5, HBD 2, PSA 88.24, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LKHBLJXMYCTBJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 591.62, ALogP 4.15, HBA 8, HBD 3, PSA 129.96, QED 0.18
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: PLCJHAPDBYLXRZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.3, ALogP 5.08, HBA 7, HBD 2, PSA 88.51, QED 0.49
Compound (SMILES): O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: PXYUKCWYVDFUPZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.02, ALogP 4.6, HBA 5, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: LAKMWFOKGWVCCU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.31, ALogP 3.24, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: SMCWUBAJDPUTDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 472.42, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H]2CCC[C@H]2O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: UHUHOBBXPQIHRY-SCDSUCTJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 408.43, ALogP 3.49, HBA 7, HBD 3, PSA 95.85, QED 0.67
Compound (SMILES): CNS(=O)(=O)Nc1nnc2cc(OCC3CCCCC3)c(C3CC3)cn12
InChIKey: JMBQNOWACUWFKX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.49, ALogP 2.44, HBA 6, HBD 2, PSA 97.62, QED 0.77
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccccc2)C1=O
InChIKey: PIIVVTRBTKDCRV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: ATP-competitive inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins in presence of varying levels of ATP by capillary electrophoresis method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.56, ALogP 5.63, HBA 6, HBD 2, PSA 113.41, QED 0.33
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: GPALORVAXDXFEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.4, ALogP 5.18, HBA 3, HBD 2, PSA 62.32, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1c(-c2ccncc2)nc2c1C(=O)c1ccccc1C2=O
InChIKey: AKFPJIBKIZOJAU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP 4.08, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: PDZDSJHULKVPPZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 373.36, ALogP 5.25, HBA 3, HBD 2, PSA 53.09, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#CC3CC3)c(Cl)c2Cl)CC1
InChIKey: KOOYRHMXKJUKGV-SVQMELKDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 524.54, ALogP 6.92, HBA 2, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1
InChIKey: IGZZKOJEHRREEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 3.53, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1[C@H](O)C(C)=CC[C@H]1C(C)(C)O2
InChIKey: DRUFUMSJTHQNCK-AVPJRLCVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 484.66, ALogP 6.08, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(=O)O
InChIKey: OVEVKHHIEURDIP-RKDXNWHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C): The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.37, ALogP 3.05, HBA 7, HBD 3, PSA 112.92, QED 0.65
Compound (SMILES): Fc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
InChIKey: LABVGZXSSYPADP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.32, ALogP 4.08, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12
InChIKey: BYUAPXZEZUYLJI-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) expressed in Sf9 cells using histone H1 derived biotinylated peptide and 33P-ATP incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.47, ALogP 2.02, HBA 7, HBD 2, PSA 92.63, QED 0.5
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(N)noc2c1)C(C)C
InChIKey: WCDKGKATGXTFFV-QGCAEFKLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1041.35
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: MYGPNOIWNUFXSX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 2.71, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(Cl)c1
InChIKey: HOORSUWNFBFXET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccc2)c1
InChIKey: PPIDDTTURUJDTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 1647.7 nM (pChEMBL 5.78000020980835)
Descriptors: MW 335.39, ALogP 1.4, HBA 4, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1
InChIKey: MXRCTQYKTXQWTH-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE6C expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.55, ALogP 5.59, HBA 7, HBD 1, PSA 93.48, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NCc1cn([C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)nn1
InChIKey: IVXVAQIIVMKYGT-FBTQSVADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Reversible competitive inhibition of human cathepsin S using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity at pH 7.4 preincubated for 30 mins followed by substrate addition
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1615.85
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(O)cc3)cc2)[nH]c(=O)n1O
InChIKey: MBXVAZICFZAFMX-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 HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 2.3, HBA 6, HBD 3, PSA 95.32, QED 0.51
Compound (SMILES): Cc1c(OCC(O)CO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: AEAOPPHJQXFHPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 553.52, ALogP 3.2, HBA 9, HBD 4, PSA 147.31, QED 0.22
Compound (SMILES): COc1ccccc1-n1nc(C2CCOCC2)cc1-c1ccc(Cl)cc1
InChIKey: FVDPIHFYLDOQMM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.86, ALogP 5.1, HBA 4, HBD 0, PSA 36.28, QED 0.64
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: CVLLFOIHIVQCKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 523.58, ALogP 0.62, HBA 10, HBD 2, PSA 145.78, QED 0.32
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21
InChIKey: WOECCYJDFDPEPV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human partial length TRIM24-phd-bromo (P790 to P977 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 2.17, HBA 6, HBD 1, PSA 92.99, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)cc2)cc1
InChIKey: RRCSJXJNTIZFGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 500.57, ALogP 4.86, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: YMWXRPAGHCBLJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1
InChIKey: XBGIGBHCVFRAGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 354.39, ALogP 2.91, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): c1ccc(Oc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: BQEFHNXDQSRGAO-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 4.77, HBA 6, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc2n(C)c1=O
InChIKey: GSLXEMUKIRRVQR-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.36, ALogP -0.43, HBA 7, HBD 1, PSA 113.96, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
InChIKey: BYZLKBXRKFWFHW-SZXQPVLSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.65, ALogP 3.14, HBA 6, HBD 1, PSA 69.64, QED 0.34
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: OAHACOXPLGQGIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.42, ALogP 4.99, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1O
InChIKey: LJTQVIFOJANPHH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: LVTPIPCJSJQBGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.3, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CC(Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1
InChIKey: GBJNSFXBUOTPIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.89, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LDDDGIHXYBWEAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.24
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCC)c1=O
InChIKey: LACDZBUEWBNRRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 593.13, ALogP 3.98, HBA 9, HBD 1, PSA 103.39, QED 0.27
Compound (SMILES): CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1
InChIKey: NBVFKEHFDGGDFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.35, ALogP 2.25, HBA 4, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): COC(=O)NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl
InChIKey: UZZNXVHZUFXIKA-QFIPXVFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.95, ALogP 4.36, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=c1cc(Sc2cccc(-c3ccc(F)cc3)c2)[nH]c(=O)n1O
InChIKey: OARQEMCHUOOBCU-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 HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): COc1cccc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)c1
InChIKey: FBFOXSGXSKNSIC-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.5, ALogP 1.59, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1
InChIKey: FXTBLDWXLZMPPV-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.88, ALogP 3.96, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: NGZDNRJEFKSLOD-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 632.89, ALogP 6.49, HBA 5, HBD 0, PSA 68.2, QED 0.09
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FGXLEECGXSDIMM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: FOLXSEMOHDUPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.96, ALogP 7.15, HBA 3, HBD 1, PSA 26.71, QED 0.33
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1
InChIKey: IGXZIIVCDBVBSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: CAKFDDIAFHTZIJ-WPDLWGESSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh-induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 352.54, ALogP 5.89, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c([N+](=O)[O-])c1
InChIKey: YRXZSSWEDACJGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 488.32, ALogP 3.63, HBA 6, HBD 4, PSA 164.66, QED 0.22
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2/C=C/c2ccc(F)cc2)c1
InChIKey: MFXLJRSRCQXMLR-DAFODLJHSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.41, ALogP 4.99, HBA 5, HBD 1, PSA 77.24, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: SGKUHHCLFPTEIE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 453.91, ALogP 5.54, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1N
InChIKey: PKEDBIGNILOTHW-XBXARRHUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.24, ALogP 0.54, HBA 5, HBD 1, PSA 77.15, QED 0.73
Compound (SMILES): Cc1cccc(Nc2c(N)sc3ccccc23)c1C
InChIKey: NAJYMRZVKNXWFN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.38, ALogP 4.84, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: UDPIYDLIPGHOFT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.34, ALogP 3.3, HBA 9, HBD 2, PSA 117.23, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: SDMONTDKVXKVIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.39, ALogP 2.25, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: PEKCODXRCQZWOA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 486.4, ALogP 5.96, HBA 6, HBD 2, PSA 75.62, QED 0.43