lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(CO[C@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)OC4)cc3)CC2)c1
InChIKey: NRZQPMDZXRLQAF-UKPNQBOSSA-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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 668.6, ALogP 5.06, HBA 9, HBD 0, PSA 109.92, QED 0.24
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(F)c3)c(N)oc12
InChIKey: NDEQJXJZENDREJ-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 6.301000118255615)
Descriptors: MW 286.24, ALogP 3.3, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): COCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: LUBVUPNBKHPQTK-RRKGBCIJSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.42, ALogP 3.61, HBA 7, HBD 2, PSA 84.85, QED 0.71
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LODWOBAYUQRWKD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(S(=O)(=O)N(C)C)cn23)CC1
InChIKey: MOXLBXOGSCJDLD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 476, ALogP 2.57, HBA 6, HBD 0, PSA 78.23, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: SRMMNLDVKTUNCR-UHFFFAOYSA-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 464.69, ALogP 6.06, HBA 4, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIKey: MVUYWQFICDCDEN-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 327.77, ALogP 3.81, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Nc1nonc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OBMCLWGCMDRRJM-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 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.18, ALogP 2.94, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): CC1(C#Cc2cncc(-c3ccc4c(c3)[C@@]3(COC(N)=N3)c3cc(C5=CCOCC5)ncc3O4)c2)COC1
InChIKey: XHUYEPYYGCRCQO-PMERELPUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 4.03, HBA 8, HBD 1, PSA 101.08, QED 0.52
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(F)cc2)c2nc(-c3ccco3)nn12
InChIKey: YCKJUKSHJPBTIX-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 366.36, ALogP 2.5, HBA 7, HBD 2, PSA 97.35, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NC[C@@H](O)[C@@H](O)[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2NC(C)=O)cc1
InChIKey: BNZQQXCHSCHFQT-QBBQCFRVSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 451.43, ALogP -1.67, HBA 8, HBD 7, PSA 194.52, QED 0.24
Compound (SMILES): CC(C)COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C#N)c(N[C@H]2[C@@H](C(N)=O)[C@@H]3C=C[C@H]2C3)n1
InChIKey: UXBPLRFFIZKKDS-SMABIVBASA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 544.7, ALogP 3.74, HBA 9, HBD 3, PSA 132.43, QED 0.38
Compound (SMILES): COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)OCCO3)c2c1CCO2
InChIKey: QUHJWCHBJBZVQP-IDYLKPADSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53790
Assay: Inhibition of rat SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.47, ALogP 1.48, HBA 8, HBD 3, PSA 106.84, QED 0.61
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: XBXJAQPCGSEDBY-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 367.81, ALogP 5.92, HBA 4, HBD 2, PSA 64.08, QED 0.47
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BNAHBHSRYWLZAZ-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 6.301000118255615)
Descriptors: MW 354.77, ALogP 5.01, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc(-c5cc(=O)c6ccc(F)cc6o5)cc4)nn3)cc2)oc2ccccc12
InChIKey: FOGMKXWTVANMCN-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(OCc3ccccc3)cc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XDTINEBOGNBBLX-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 513.59, ALogP 7.48, HBA 3, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: YSPDYLRBLAGXAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.41, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc(NNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12
InChIKey: RXVGYNYYZNXLSR-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 388.38, ALogP 2.41, HBA 10, HBD 2, PSA 132.88, QED 0.5
Compound (SMILES): Oc1ccc(C2CCCC(O)CC2)cc1
InChIKey: WESQYXJYCPRDGX-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.28, ALogP 2.8, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1nn(C(=O)C2CC2)c(N)c1-c1ccc(Cl)cc1
InChIKey: QOXSLBADHZXGAA-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 275.74, ALogP 3.14, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: MHLCUIFDJUSGHG-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 381.44, ALogP 3.72, HBA 6, HBD 1, PSA 96.07, QED 0.58
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIKey: CFLXWMJCWGKVFJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.34, ALogP 3.8, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccc(Cl)cc3)cn2)c1
InChIKey: GZXPKAXVXDWSMT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.81, ALogP 4.65, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CCc1cc(C)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: RPOONZXSYGAYQG-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 337.38, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(Cl)c1
InChIKey: VKGKDWMRTKHCHH-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 6.301000118255615)
Descriptors: MW 274.78, ALogP 4.88, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: IEHAVXGGHBVQBG-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 388.32, ALogP 5.37, HBA 5, HBD 2, PSA 76.97, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)nc(N)c2nc(CN4CCCC4=O)[nH]c23)cc1
InChIKey: KQDIQTFVCXUUJQ-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 371.44, ALogP 3.79, HBA 4, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): CC(C)N1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: BHDRTAOVGWJRAK-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 = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 386.43, ALogP 1.22, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2F)c1
InChIKey: WTVJIZOUDVEZFE-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 353.35, ALogP 3.56, HBA 5, HBD 1, PSA 77.24, QED 0.73
Compound (SMILES): CNC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: NHAYNJQFWGVURE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 284.36, ALogP 2.81, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: XVUATXAVUFXNQC-XCXMUSTGSA-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 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.61, ALogP 1.78, HBA 7, HBD 2, PSA 84.32, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc(N4CCNCC4)c3)ncc1CC2
InChIKey: UAOZAWTWBQWWTL-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 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 404.48, ALogP 1.23, HBA 8, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIKey: GXOMIQSAZYNCSF-OVVQPSECSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 493.59, ALogP 3.24, HBA 7, HBD 2, PSA 117.33, QED 0.39
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-LLVKDONJSA-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 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: SNMZQIJBJCOEOZ-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 = 233.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 819.91, ALogP 8.92, HBA 12, HBD 0, PSA 137.28, QED 0.06
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(Oc4ccccc4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MXNSTJDJNSFMJJ-HZCBDIJESA-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 456.59, ALogP 6.58, HBA 6, HBD 2, PSA 72.2, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nc(C)c(C(=O)c3cnc(N)n3-c3ccc(F)cc3)s2)cc1
InChIKey: SLCQGVYCGLPZTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human A2A receptor expressed in CHO cell membranes
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.47, ALogP 4.64, HBA 7, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Fc1cccc(F)c1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: QLWVPEXFPCIDDA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): Nc1sc2c(-c3ccncc3)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GGUUGGMKIPZJOX-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 369.85, ALogP 6.08, HBA 4, HBD 2, PSA 50.94, QED 0.46
Compound (SMILES): CCC(CC)n1cnc2c(-c3cnc(N)cn3)nc(N3CC4CCC(C3)O4)nc21
InChIKey: VZZGNDREIXJEAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.48, ALogP 2.59, HBA 9, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): O=c1c(OCc2ccccc2)c(-c2ccc(OCCOCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)nn3)cc2)oc2ccccc12
InChIKey: LSUNWAXRQSGELM-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 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1186.33
Compound (SMILES): COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: COLHXQOCISOQHP-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 346.39, ALogP 2.98, HBA 6, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): C[C@]1(NC#N)CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: PTCVBQDKOCSZKC-KRWDZBQOSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 289.34, ALogP 2.86, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1
InChIKey: DAMAWFVHCXTBEK-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 554.72, ALogP 7.88, HBA 4, HBD 1, PSA 41.99, QED 0.28
Compound (SMILES): N#Cc1cccc(CN2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: UICMTUOGJVCHFZ-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.04, ALogP 5.95, HBA 5, HBD 0, PSA 48.09, QED 0.3
Compound (SMILES): O=C(COc1cccc(C(=O)/C=C/c2ccccc2)c1)Nc1ccc2c(c1)COC2=O
InChIKey: JUMOSJFJWDXNTR-FMIVXFBMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 413.43, ALogP 4.27, HBA 5, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3c[nH]cn3)CC2)nc2ccsc12
InChIKey: XNKOXOVQENJNQC-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.58, ALogP 4.77, HBA 8, HBD 2, PSA 102.75, QED 0.43
Compound (SMILES): Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: PDTLCMGRFOOBKI-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 360.76, ALogP 6.04, HBA 3, HBD 2, PSA 38.05, QED 0.55
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6cc(O)ccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: AHSYSYIIGPUCMY-FIHZCICZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.54, ALogP 3.55, HBA 6, HBD 5, PSA 128.61, QED 0.25
Compound (SMILES): Cc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1
InChIKey: AAUAYDZBVVCZBG-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 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): Clc1cccc(-c2nc(NC(C3CC3)C3CC3)nc(NC(C3CC3)C3CC3)n2)n1
InChIKey: UYZPRJVBJGBQLI-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 410.95, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C#N)ccn3)c(F)c2)cc1
InChIKey: DUHFUKXNEHGMID-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 508.58, ALogP 3.98, HBA 6, HBD 2, PSA 129.02, QED 0.47
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIKey: LDURKOGJFOYENC-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.97, ALogP 6.65, HBA 4, HBD 0, PSA 36.28, QED 0.47
Compound (SMILES): Cc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: NHSZAIFDCXEIFA-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 327.31, ALogP 2.99, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(F)c1
InChIKey: HQUVLVUEKZZBBV-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 261.23, ALogP 3.43, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Clc1ccccc1-n1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: QWLHZASLSJLTMK-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 296.72, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: JGNMMLNIOWYNHJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.6, ALogP 6.15, HBA 6, HBD 1, PSA 66.3, QED 0.5
Compound (SMILES): CC(C)Oc1nc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: KVYRKNCUQMZBGJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-tagged ALK G1202R mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system after 1 hr by mobility shift assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 547.09, ALogP 3.92, HBA 10, HBD 3, PSA 124.61, QED 0.36
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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XRIJZBYINCBQCZ-JEUDKANHSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 4123.57
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: OLGWGVRAMJNQOD-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 325.32, ALogP 1.82, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): Cl.N=C(N)SCc1cnc(-c2ccc(S(N)(=O)=O)cc2)[se]1
InChIKey: PLOIYEIOEPIFTD-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 = 216.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.34
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc3c2OCC3)c1
InChIKey: ILTCPDIVBYUMLZ-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 337.34, ALogP 2.48, HBA 6, HBD 1, PSA 86.47, QED 0.77
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2
InChIKey: VCBQNQKWRAHHIR-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GGEEEEYFELVKKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CCc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: XXRXLHYODHJIOH-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 6.301000118255615)
Descriptors: MW 305.74, ALogP 4.51, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(Cl)c3)c2)[nH]c(=O)n1O
InChIKey: CMPDPNURVSVOQD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.75, ALogP 2.69, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: NSKFUKOVLGRMFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Kinase Inhibitory Activity Assay:     1.2.2 Preparation of kinase solution: Kinase solutions having the concentrations required for each reaction system were prepared from 100 ng/μl kinase stock solution and the 1× kinase reaction buffer.    1.2.3 Preparation of the test compound solution and control LY2835219 solution:      (1) Preparation of control LY2835219 solution        a. 1 μl of 10 mM standard substance stock solution was taken and added to 9 μl of kinase reaction buffer I and mixed well; then 90 μl of kinase reaction buffer I was added and mixed well; then 100 μl of kinase reaction buffer I was added and mixed well. The final concentration was 50 μM.        b. 40 μl of kinase reaction buffer II was added into B2 to B10 of a 96-well plate, and 50 μl of the above solution was added into B1;        c. 10 μl of solution was taken from well B1, added into B2, and mixed well; then 10 μl of the resulting solution was taken and added into B3, and dilution was carried out in sequence to B9, so as to obtain control solutions that are diluted by 5-fold sequentially.      (2) Preparation of test compound solution:        a. Test compound solutions at a certain concentration were taken, respectively, diluted with kinase reaction buffer I to a final concentration of 50 μM compound solution;        b. 40 μl of kinase reaction buffer II was added into H2 to H10 of the 96-well plate; and 50 μl of the above solution was added into H1;        c. 10 μl of solution was taken from well H1, added into H2, and mixed well; then 10 μl of the resulting solution was taken and added into H3, and dilution was carried out in sequence to H9, so as to obtain test compound solutions that are diluted by 5-fold sequentially.    1.2.4 Preparation of a mixed solution of reaction substrate and ATP:      a. Preparation of ATP solution:      200 μl of 0.1 mM ATP solution: 2 μl of 10 mM ATP was added to 198 μl of kinase reaction buffer I;      300 μl of 50 μM ATP solution: 150 μl of kinase reaction buffer I was added to 150 μl of the above 0.1 mM ATP solution;      b. Preparation of 300 μl of reaction substrate solution:      150 μl 1 μg/μl reaction substrate stock solution was added to 150 μl kinase reaction buffer I, and mixed well;      c. The above a/b solutions were mixed to obtain mixed solutions, respectively.
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 518.61, ALogP 5.65, HBA 7, HBD 2, PSA 86.53, QED 0.44
Compound (SMILES): COCCNc1cc(NC(=O)N(CCOC)c2cccc(C=O)n2)ncc1C#N
InChIKey: UQGSPLYTJZPPPW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 398.42, ALogP 1.9, HBA 8, HBD 2, PSA 129.47, QED 0.46
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: VWEOIAIBXOHUOS-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 741.84, ALogP 7.96, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: GZABVFZTQOTCJC-HPNDGRJYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex red reagent based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.63, ALogP 6.81, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-c4nccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: NQLUCGNQWCNNAV-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 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccn1CCCN1CCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: DKQUAMYLUBADJD-VUTHCHCSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.57, ALogP 4.8, HBA 6, HBD 3, PSA 99.57, QED 0.24
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cc(F)cc(F)c1
InChIKey: VLOYAVOIPFPJLB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system 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 327.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: LLFAXSSORGJAAB-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 = 243.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 733.75, ALogP 6.67, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
InChIKey: JSQUQLVMYFGJGM-IBGZPJMESA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.42, ALogP 1.27, HBA 9, HBD 5, PSA 133.04, QED 0.36
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2-c2ccccc2O)[C@H]1c1ccccc1
InChIKey: CUZOJEWNJDFTBQ-LJWNLINESA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.52, ALogP 5.86, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: NBFQZZXPJYKQDP-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 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(N3CCC3)n2)n1)C1CC1
InChIKey: HSMKSLUXGRHQJU-ZIAGYGMSSA-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 379.51, ALogP 3.56, HBA 7, HBD 2, PSA 78.86, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21
InChIKey: HLGZWOPKLXYBFI-HXUWFJFHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of human WDR5 (22 to 334 residues) assessed as reduction in WRAD-mediated human MLL1 ( 3745 to 3969 residues) H3K4 methylation using human HeLa cells oligonucleosomes as substrate and 3H-SAM as methylation cofactor by radioisotope-based filter-binding assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.35, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1
InChIKey: KEGNDIGJIMTBJP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 20 mins by luminescence-based assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 1.48, HBA 3, HBD 1, PSA 54.86, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: ZQXYJRUCSPIKLC-UHFFFAOYSA-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 403.5, ALogP 4.34, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)n1
InChIKey: IBLNAEBUPYPUGD-UHFFFAOYSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 318.42, ALogP 4.46, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: VAHYYZOSFBQFIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 752.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.53, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: VXRYLBWUODLCCR-SNVBAGLBSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.38, ALogP 4.13, HBA 9, HBD 2, PSA 117.23, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: PTBSOPAPZKMBJQ-GZBSRTKYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 825.96, ALogP 5.83, HBA 8, HBD 6, PSA 184.19, QED 0.07