lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1cc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-VXGBXAGGSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: XGOIIMZTQCVYSK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 655.71, ALogP 6.93, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: VVDJVXUCSQFDNF-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 454.41, ALogP 4.81, HBA 8, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): CC(C)(O)CNc1nc(NC2CCC(F)(F)C2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: BBXPSOCEABWQQG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.4, ALogP 3.73, HBA 7, HBD 3, PSA 95.85, QED 0.6
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4nccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: NQLUCGNQWCNNAV-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CN1CCCC(Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1
InChIKey: BXQUYHCZNDHZJI-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.99, HBA 5, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ORPDRKJAHZEOLR-SSDOTTSWSA-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 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.3, ALogP 4.6, HBA 8, HBD 2, PSA 93.44, QED 0.51
Compound (SMILES): c1nc(-c2cn(CC3CC3)cn2)cc2[nH]nnc12
InChIKey: JKQLIDDJQPWZHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, 5 μM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen® Streptavidin-coated Donor beads, and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 μg/ml beads.The assay reaction was initiated by the following: 3 μl of the mixture of 90 nM H3K36me2-biotin labeled peptide and 0.6 μM alpha-ketoglutaric acid with 3 μl of 11-point serial diluted inhibitor in 3% DMSO are added to each well of 384 well Proxiplate (Perkin Elmer), followed by the addition of 3 μl of 0.9 nM FBXL10 to initiate the reaction. The reaction mixture is incubated at room temperature for 1 hour, and terminated by the addition of 3 μl of appropriate dilution of anti H3K36me1 antibody in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates will then incubated at room temperature for 40 minutes, followed by addition of 3 ul of 50 μg/ml AlphaScreen® Streptavidin-coated Donor beads and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates will then be read by EnVision Multilabel Reader in AlphaScreen mode after minimum 2 hour incubation at room temperature. The AlphaScreen signal for each well is used to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 240.27, ALogP 1.63, HBA 5, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(F)cc2)[C@H]1c1ccccc1
InChIKey: XAKDRWMCSGYINA-MLCQCVOFSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.44, ALogP 4.77, HBA 3, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: VTKAPBZSHLAGJS-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 476.54, ALogP 4.4, HBA 7, HBD 1, PSA 91.85, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: IFXJYXJVOYKBDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.62, ALogP 5.47, HBA 7, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)C1
InChIKey: YLBDZIMKQYQWBZ-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 403.77, ALogP 3.4, HBA 7, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): CNc1ncc(C(=O)NCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: RHIALZFGFNHTJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP 2.36, HBA 7, HBD 2, PSA 97.35, QED 0.57
Compound (SMILES): CCC(Nc1nc(NC(CC)C2CC2)nc(-c2cccc(Cl)n2)n1)C1CC1
InChIKey: SDVGLHHVYYZRJZ-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.93, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.6
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CCCCC2)c1=O
InChIKey: PGXWRSXTTAGNRT-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.52, ALogP 2.11, HBA 6, HBD 1, PSA 90.17, QED 0.82
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: KXAVEJVPHQCMQP-HNKWHGCMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 511.02, ALogP 3.69, HBA 7, HBD 0, PSA 69.06, QED 0.48
Compound (SMILES): Cc1nn(C(=O)c2ccncc2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: TZIBKLSDRAIUQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 347.21, ALogP 3.83, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): CCOC(=O)CCCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1
InChIKey: IWKOLMIPDOEQSK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.82, ALogP 3.55, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: FRSFPMMQGXIOOY-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 308.34, ALogP 2.7, HBA 5, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(N)cc2)n1
InChIKey: IXPFDWBGURNACA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.26, ALogP 1.77, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: HWFAMARPORWDKE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase using arachidonic acid as substrate pretreated for 10 mins followed by substrate and ATP addition and measured after 20 mins by H2DCFDA probe based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 2, PSA 82.78, QED 0.73
Compound (SMILES): Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)n1
InChIKey: POEQUYMALBCRLE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.22, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.81
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(C(=C(C)C)c4cccnc4)c3)cc2)CC1
InChIKey: SRADALBQDLFZOT-VOTSOKGWSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.03, ALogP 6.42, HBA 3, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(-c3ccc(F)cc3)[se]2)cc1
InChIKey: PPGFGLXTJXGAHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6353 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.29
Compound (SMILES): COc1ccc(Cl)cc1Nc1c(N)oc2cnccc12
InChIKey: HITFWTVYTPKBJI-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 289.72, ALogP 3.82, HBA 5, HBD 2, PSA 73.31, QED 0.77
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NCCc3cccs3)ncn2)c1
InChIKey: KZHGNEQISTYYRV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.45, ALogP 3.95, HBA 7, HBD 2, PSA 68.3, QED 0.64
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(Br)c1
InChIKey: OEJZRDFBUOWHAG-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 319.23, ALogP 4.99, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Nc1nc2cc(-c3ccccc3F)ccc2c2[nH]c(CN3CCCC3=O)nc12
InChIKey: NMYPBTVWAQKBTP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin) expressed in HEK-Blue cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.41, ALogP 3.62, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): Cc1cc(Nc2ccnc3ccc(S(=O)(=O)C(C)(C)C)cc23)n[nH]1
InChIKey: FGBDTXBLHHLHBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay
Measurement: IC50 = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.44, ALogP 3.58, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C[S+]([O-])CC3)cc1
InChIKey: SHZDDDMVFPGXKW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic HDAC substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.42, ALogP 2.75, HBA 4, HBD 2, PSA 77.32, QED 0.42
Compound (SMILES): C=CCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: NKGNOGILPNSOIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.42, ALogP 1, HBA 5, HBD 2, PSA 121.93, QED 0.59
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)cn1
InChIKey: VQYIPERYJDIKMW-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 403.46, ALogP 0.31, HBA 8, HBD 1, PSA 107.99, QED 0.66
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: QZFSNBVNIFYAPJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.44, ALogP 2.81, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)c1ccccc1
InChIKey: YJZZCQZAKQBAMU-ZIAGYGMSSA-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 428.46, ALogP 5.34, HBA 6, HBD 2, PSA 75.62, QED 0.53
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(Cl)c2)c1
InChIKey: ICHXMUXDEGLEPY-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 3.2, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: OJXCGLCDLOSZJU-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 231.25, ALogP 2.05, HBA 4, HBD 1, PSA 68.01, QED 0.87
Compound (SMILES): CCc1ccccc1CNCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: MXDWGKFISZYZNE-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): CC(C)(C)Nc1nc(Nc2cccc(C#N)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: CZMWMJOWERHTGF-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 413.41, ALogP 4.78, HBA 7, HBD 2, PSA 99.41, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(OCC(=O)NCCCN3CCN(C)CC3)cc2)cc1
InChIKey: VUUAQQRMLQXWNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 G122S mutant expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 397.52, ALogP 2.49, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JBWWGJIWGUVEJH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 381.74, ALogP 4.52, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1Cl
InChIKey: FJXXVLHXLPRIGW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 357.8, ALogP 3.76, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: HXSDNANCIHFWIT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 713.79, ALogP 7.34, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: QDCNDOVOAIZYTL-YHBQERECSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.64, ALogP 4.54, HBA 7, HBD 2, PSA 69.45, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: WGEVOMAITWLUII-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-602 from human adenosine A2B receptor expressed in CHO cell membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 595.79, ALogP 3.25, HBA 10, HBD 1, PSA 106.63, QED 0.26
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3c[nH]nc3C(F)(F)F)n2)CC1
InChIKey: WYHVNJNVMROQBY-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 481.42, ALogP 5.26, HBA 6, HBD 3, PSA 91.41, QED 0.51
Compound (SMILES): N#Cc1cccc(C(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: HOVKQMYQRXLQCC-SNAWJCMRSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.03, ALogP 5.59, HBA 5, HBD 0, PSA 65.16, QED 0.32
Compound (SMILES): C[C@@H]1Cc2ccc(-c3ncnc4[nH]ccc34)cc2[C@@H]1NC#N
InChIKey: FOOVWQSSBRMHTG-MEBBXXQBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1ccccc1
InChIKey: WYASOEXOWGRLRF-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.92, ALogP 6.35, HBA 4, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)nc2ccsc12
InChIKey: UNPFEEFPHCXQCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase infected in human MT4 cells assessed as reduction in biotin-dUTP incorporation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.59, ALogP 3.43, HBA 9, HBD 3, PSA 139.79, QED 0.36
Compound (SMILES): NCCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: PEXLRVNECPFFSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human adenosine receptor A1 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.59, ALogP 2.57, HBA 11, HBD 3, PSA 164.41, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: DJQIAKGNKHGCRJ-XVTQMYCESA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 598.1, ALogP 3.42, HBA 9, HBD 1, PSA 107.39, QED 0.35
Compound (SMILES): OC[C@H]1CCC[C@H](c2ccc(O)cc2)CC1
InChIKey: TYZPZHWTUNATHL-RYUDHWBXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERalpha (unknown origin) after 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 220.31, ALogP 3.05, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1
InChIKey: BKIAHCJPMJSHSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.38, HBA 4, HBD 0, PSA 50.84, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIKey: WUAQJKALBIHCHM-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.34, ALogP 3.79, HBA 5, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: VIZZVUMBQAYDQI-FQKFXXCYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 4137.59
Compound (SMILES): Nc1ccccc1NC(=O)c1cnccn1
InChIKey: LMWPVSNHKACEKW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 214.23, ALogP 1.31, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): Fc1ccc2c(c1)C(n1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CC2
InChIKey: GUGUWBOCGPLYEC-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 labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2ccccn2)cc1
InChIKey: CCBNAUHIAYVYRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos B cells assessed as reduction in anti-human IgM Fab2 fragment-induced ERK phosphorylation preincubated for 30 mins followed by IgM stimulation for 2 hrs by electro-chemiluminescence assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.39, ALogP 4.54, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)ccc1O
InChIKey: HVPUNMDSKIFXBN-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.82, ALogP 6.82, HBA 5, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): Cc1cccc(-c2ccnn2-c2cc(C(=O)O)ccn2)c1
InChIKey: QBLUFCRSMWHQNN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc(Cc3cc(=O)n(O)c(=O)[nH]3)c2)cc1F
InChIKey: IZOHCHMBYBIAQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 342.33, ALogP 2.18, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12
InChIKey: SYENXBHURNUDIE-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 336.25, ALogP 4.18, HBA 5, HBD 2, PSA 87.87, QED 0.69
Compound (SMILES): COc1ccccc1C1=Nc2c(n[nH]c2C)Nc2nc(SC)ncc21
InChIKey: SIJQHUZIRWDQLA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using STK S2 as substrate after 40 mins by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-]
InChIKey: BGNIMCWMPZQCPH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 477.67, ALogP 5.31, HBA 5, HBD 1, PSA 55.74, QED 0.27
Compound (SMILES): CC(C)COc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: RRBCZBSZMNUAFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.44, ALogP 3.21, HBA 7, HBD 1, PSA 94.4, QED 0.53
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@@H](C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-CQSZACIVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse ABL expressed in Sf9 insect cells using GGEAIYAAPFKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: IJOIRCPQRBNWJL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 683.76, ALogP 7.63, HBA 10, HBD 0, PSA 118.82, QED 0.1
Compound (SMILES): Nc1oc2cc([N+](=O)[O-])ccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: YCMOTVAPZWSZJO-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 321.7, ALogP 4.46, HBA 5, HBD 2, PSA 94.33, QED 0.55
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: GSDAZTGFCQQPIR-RBVBKHBDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells assessed as reduction in 11-deoxycortisol level preincubated for 60 mins followed by 17alpha-OH-progesterone substrate addition and measured after 45 mins by LC-MS method
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 644.58, ALogP 4.58, HBA 9, HBD 0, PSA 99.02, QED 0.26
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LONHQWHCOSJIFB-ZMVGRULKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 143.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 573.67, ALogP -0.23, HBA 7, HBD 5, PSA 188, QED 0.22
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3nc(C(F)(F)F)cs3)n2)ccn1
InChIKey: KUPZRBAQHZPHES-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.4, ALogP 4.99, HBA 8, HBD 2, PSA 88.51, QED 0.5
Compound (SMILES): CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JTXZMGINOFMHQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.62, ALogP 6.61, HBA 3, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(C(F)(F)F)cs3)n2)CC1
InChIKey: AKRQSKYNRTUAQA-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 498.47, ALogP 5.99, HBA 7, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: FNPWAQLBOHCEPO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 276.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 715.76, ALogP 6.53, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): CNc1cc(Nc2cccc(C(C)(C)C)c2)nn2c(C(N)=O)cnc12
InChIKey: YJMOFZPIQSJYFY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.42, ALogP 2.91, HBA 6, HBD 3, PSA 97.34, QED 0.68
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HYUGTGGDEAGXJP-HRNNMHKYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged human TYRO3 cytoplasmic domain (453 to 890 end residues) expressed in baculovirus expression system using fluorecence-labeled substrate by MCE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 504.72, ALogP 5.31, HBA 7, HBD 2, PSA 69.45, QED 0.43
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2Br)c2nc(-c3ccco3)nn12
InChIKey: VPWOMSPFWHZSRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity by [alpha-32P]ATP based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.25, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(CCl)[se]2)cc1
InChIKey: UUSUUFIKTNRGKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 326.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 335.67
Compound (SMILES): O=C1c2ccc(Cl)cc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: AYLXMRANIJQFSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454, ALogP 4.75, HBA 5, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): FC(F)c1cccc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: CMDVCIGBLUTSCG-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 418.35, ALogP 4.29, HBA 6, HBD 2, PSA 75.62, QED 0.68
Compound (SMILES): Cc1[nH]nc(NC(=O)C(F)(F)F)c1-c1ccc(Cl)c(Cl)c1
InChIKey: VQPUXJOVIXJWOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.12, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): N#C/C=C/c1ccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(C#N)cc3)n2)cc1
InChIKey: JWUJMHRBPQBCSY-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 536.62, ALogP 4.67, HBA 9, HBD 4, PSA 169.61, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: SSSYJOIFOJYAAD-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 476.71, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): C[C@@H](Nc1nc(NC(C)(C)C#N)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: QDXATNXZLOTYRV-SNVBAGLBSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.4, ALogP 3.88, HBA 7, HBD 2, PSA 99.41, QED 0.77
Compound (SMILES): CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: QCADWGMSRYOLJK-ONEGZZNKSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 488.56, ALogP 4.45, HBA 5, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: OMAUHGLJRXOMLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos B cells assessed as reduction in anti-human IgM Fab2 fragment-induced ERK phosphorylation preincubated for 30 mins followed by IgM stimulation for 2 hrs by electro-chemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 2, PSA 63.25, QED 0.68