lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CC#N)Nc1nc(NC(C)CC#N)nc(-c2cccc(Cl)n2)n1
InChIKey: NTLZDWVSKRAINR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.82, ALogP 3.02, HBA 8, HBD 2, PSA 123.2, QED 0.73
Compound (SMILES): C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2O)cc1
InChIKey: KTELFKGVQTVBNA-GXDHUFHOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 4.78, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCOC(=O)Nc1oc2c(Br)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: HJIQJIINQJIALB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.71, ALogP 6.25, HBA 6, HBD 1, PSA 93.9, QED 0.42
Compound (SMILES): CCCC(O)CCCCCCCC(=O)O
InChIKey: XKNUGGWMUJBFJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CCCCCCCCC/C(=N\O)c1cc(-c2ccc(OC)cc2)ccc1O
InChIKey: AAVJAASROXWJAI-ZNTNEXAZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 369.51, ALogP 6.39, HBA 4, HBD 2, PSA 62.05, QED 0.21
Compound (SMILES): CN(C)c1nc(NC(=O)c2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(Cl)cc1
InChIKey: XUUPIQPJPCUEKX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 466.95, ALogP 4.11, HBA 8, HBD 2, PSA 106.14, QED 0.41
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)CC1CC1
InChIKey: MBHMCPDRAOESBT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.99, HBA 5, HBD 1, PSA 71.25, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)c1scnc1-c1cccc(C(F)(F)F)c1
InChIKey: JDLWUTXSCJNWHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.36, ALogP 5.07, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Nc1nc2cc(-n3cccn3)ccc2c2[nH]c(CN3C[C@H](c4ccccc4)CC3=O)nc12
InChIKey: XWUPTUVGZHIYAK-MRXNPFEDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.48, ALogP 3.4, HBA 6, HBD 2, PSA 105.72, QED 0.46
Compound (SMILES): O=C(Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: ACBAMINZDGOUNA-NYMASUJMSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.4, ALogP -1.11, HBA 10, HBD 6, PSA 187.26, QED 0.26
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MAFDXEXXQIAQTR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccccc32)n1
InChIKey: WUKXXNDHUPAUSS-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.52, ALogP 1.66, HBA 9, HBD 1, PSA 116.23, QED 0.67
Compound (SMILES): CCc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1
InChIKey: YIYGVYOANZWNAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 3.41, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=c1cc(Sc2ccc(O)cc2)[nH]c(=O)n1O
InChIKey: IVSUXBVLAWAYGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 252.25, ALogP 0.63, HBA 6, HBD 3, PSA 95.32, QED 0.54
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)cc(N3CCOCC3)n2)cn1
InChIKey: PQFZOCGRDDSFLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 392.41, ALogP 1.73, HBA 8, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2cccc(C)c2)c1
InChIKey: ZRRGEKOWEXFRTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.39, ALogP 4.84, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC1(C)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: CROZWIWOTLHYEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.44, ALogP 0.37, HBA 6, HBD 2, PSA 99.91, QED 0.73
Compound (SMILES): CCOC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIKey: LTUIUCDWGQTDJU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 520.65, ALogP 5.18, HBA 6, HBD 0, PSA 85.8, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1
InChIKey: SZOGURXUQQJNKI-ZNCVFPSASA-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 = 352.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 574.05, ALogP 4.74, HBA 5, HBD 2, PSA 87.22, QED 0.39
Compound (SMILES): Cc1nc(-c2ccccc2)c(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: BHOHNPRBDKSANZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.61, ALogP 3.01, HBA 8, HBD 1, PSA 103.06, QED 0.44
Compound (SMILES): COCCc1cc2cc(C(=O)Nc3cc(C(=O)N[C@H](CCN)c4ccccc4)ccc3Cl)c(=O)[nH]c2cc1OC
InChIKey: MEFWDNSYOWVSBB-XMMPIXPASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full-length GST-tagged DYRK1A expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.05, ALogP 4.45, HBA 6, HBD 4, PSA 135.54, QED 0.21
Compound (SMILES): CC1(C)CC=C(c2nc(CC(=O)O)ccc2NC(=O)c2ccc(C#N)[nH]2)CC1
InChIKey: GAVGZWNCEPQQBV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.43, ALogP 3.75, HBA 4, HBD 3, PSA 118.87, QED 0.73
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CC5(C4)CC(F)(F)C5)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: GQVWKEOJLWNAAS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 528.49, ALogP 5.64, HBA 8, HBD 2, PSA 112.3, QED 0.4
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3cccs3)ccc2NC1=O
InChIKey: PPLQRAYYKRQGAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 338.41, ALogP 2.66, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1cccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: PYTMSMXFBBOXGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.4, ALogP 2.32, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): Nc1nc(OCc2cccc(Cl)c2)c2nn[nH]c2n1
InChIKey: JUTOKYATWFMLJA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.69, ALogP 1.56, HBA 6, HBD 2, PSA 102.6, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIKey: IQUGKELBBZMTCV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.42, ALogP 2.32, HBA 7, HBD 1, PSA 85.81, QED 0.71
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4c(F)cccc4F)cn23)CC1
InChIKey: IHZOFYSJKKBZIJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 510.97, ALogP 4.89, HBA 5, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: QGXZMULGONVASD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive displacement of fluorescently labelled PPAR tracer ligand from GST-tagged human PPARgamma ligand binding domain after 1 hr in dark by TR-FRET competitive binding assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.44, ALogP 3.4, HBA 5, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): CC(Nc1nc(Nc2cc(F)cc(F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AQCLVWSTMGVZRR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 453.3, ALogP 4.46, HBA 7, HBD 2, PSA 80.55, QED 0.56
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cc(F)c(F)cc1OCC1CC1
InChIKey: PZUPDEOZRJAYNQ-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 385.37, ALogP 3.91, HBA 5, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): CCOC(=O)CSc1nnc2c3nncn3c3ccccc3n12
InChIKey: ADPPOKGGKLIAGQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 328.36, ALogP 1.58, HBA 9, HBD 0, PSA 86.68, QED 0.42
Compound (SMILES): CCCCC(Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NDQMRELOMFIYCD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 GCGR Gs cells assessed as inhibition of glucagon-induced cAMP accumulation pre-incubated for 10 mins before glucagon and forskolin addition and further incubated for 30 mins by luminescence-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 433.51, ALogP 4.66, HBA 5, HBD 2, PSA 101.41, QED 0.46
Compound (SMILES): O=C(CCCCCC(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NO
InChIKey: MONDLWVPSRWLDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 516.33, ALogP 2.2, HBA 9, HBD 6, PSA 174, QED 0.06
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: AARLSAHQVGPBSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.52, ALogP 1.77, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)ncc1Cl
InChIKey: FTALQWHSBQVWQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 494.98, ALogP 4.45, HBA 8, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O
InChIKey: YKWYZJMMPLDDJZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.58, ALogP 3.74, HBA 6, HBD 4, PSA 130.39, QED 0.45
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)C1
InChIKey: DSJXHLDOLTTWGN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.36, ALogP 4.43, HBA 7, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(C(=O)c2cccc(C#N)c2)c2ncccc12
InChIKey: TUEALJYANJGKCF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 319.32, ALogP 2.77, HBA 6, HBD 0, PSA 84.98, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(CCOC)c23)c1
InChIKey: HPOCKNFSXXGFOP-UHFFFAOYSA-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 ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 322.37, ALogP 2.94, HBA 4, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZBKZYOXFCHHGIV-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.09, HBA 5, HBD 1, PSA 76.07, QED 0.91
Compound (SMILES): c1ccc(CCCCNC2CCc3cccnc3CC2)cc1
InChIKey: SSRPLRCCFPBHQD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 294.44, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CCOc1cc(-c2c(-c3cc(-c4c[nH]nn4)ccn3)ncn2C)ccc1F
InChIKey: JYWWWRWPSHBPRZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 3.47, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: YOUHBHDVTRTNBD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.04, ALogP 6.81, HBA 4, HBD 1, PSA 52.88, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C
InChIKey: JHFDWHHUUUMRLK-UVTDQMKNSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.54
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2OC)cc1
InChIKey: KCRPEMREMWCMLF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 31780 nM (pChEMBL 4.5)
Descriptors: MW 382.87, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): COCC(=O)N[C@H]1CCN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1
InChIKey: WVPCJBXZLMWSTE-KRWDZBQOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.51, ALogP 2.86, HBA 9, HBD 1, PSA 102.47, QED 0.42
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIKey: GJHIMWIYQKRLGZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.69, ALogP 5.37, HBA 8, HBD 2, PSA 69.21, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc3c4nncn4c4ccccc4n23)c1
InChIKey: JBJMLTGPFAGNJV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.44, ALogP 2.66, HBA 9, HBD 1, PSA 98.71, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O
InChIKey: AARICDGIAQPTML-RBFJYNKASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.5, ALogP 3.37, HBA 6, HBD 5, PSA 125.53, QED 0.26
Compound (SMILES): NC(=O)c1cccc(CNC2=NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIKey: HTOLZBZHWZTPAJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 380.43, ALogP 1.55, HBA 6, HBD 4, PSA 128.49, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NCc3ccc(-c4cnccn4)c(Cl)c3Cl)CC2)ncn1
InChIKey: HLSXKBNQHUEBKA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 602.57, ALogP 6.51, HBA 6, HBD 1, PSA 87.14, QED 0.27
Compound (SMILES): c1ccc(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cc1
InChIKey: FQRRWMODJHYCEH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.55, ALogP 5.64, HBA 2, HBD 2, PSA 31.06, QED 0.44
Compound (SMILES): COc1ccc(-n2c(SCc3cn(-c4ccc(Cl)cc4)nn3)nc3ccccc3c2=O)cc1
InChIKey: HNGZCHJYGZLKBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.96, ALogP 4.92, HBA 8, HBD 0, PSA 74.83, QED 0.26
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccc(N3CCC4(CC3)OCCc3sccc34)cc2)cc1
InChIKey: APTBYBMVCZIEQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-S1 cells by automated planar chip-based electrophysiology
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 6.51, HBA 5, HBD 0, PSA 30.93, QED 0.44
Compound (SMILES): C(=C/c1ccc(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: TVAJSTLSCVCRRZ-PGCQSHBKSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 499.61, ALogP 7.62, HBA 1, HBD 0, PSA 9.23, QED 0.11
Compound (SMILES): Fc1cccc(-c2ccc(F)cc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: HZQWBBPGXINAEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 mins by TopCount scintillation counting method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 449.52, ALogP 6.01, HBA 2, HBD 1, PSA 22.27, QED 0.39
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3cccc(Br)c3)ccc21
InChIKey: QMCXGQFVAXBZTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.26, ALogP 4.25, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): Cc1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: JCGLBNCCKIEYFL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.43, ALogP 3.29, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CNC1CCN(c2ncnc3c2cnn3CCN2CCCCC2)C1
InChIKey: NNUAZXFKWVVVLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 25770 nM (pChEMBL 4.590000152587891)
Descriptors: MW 329.45, ALogP 1.11, HBA 7, HBD 1, PSA 62.11, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4COC4)CC3)n2c1
InChIKey: WTZSDYCVUGINNX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 538.46, ALogP 2.97, HBA 7, HBD 1, PSA 96.25, QED 0.52
Compound (SMILES): O=c1ccc2c(C(CO)NCCCCCCOCCCCc3ccccc3)ccc(O)c2[nH]1
InChIKey: ABARJLSHDALLBS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.6, ALogP 4.46, HBA 5, HBD 4, PSA 94.58, QED 0.26
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c2ccc(=O)n(-c3ccccc3)c2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
InChIKey: HRMYNPOCFYHMKD-FAIUEKCWSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 818.7
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIKey: CATPVVCQUODOLN-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.55, ALogP 4.6, HBA 7, HBD 2, PSA 78.33, QED 0.6
Compound (SMILES): O=C(O)CCCNC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VBDBEQKUWKNIFT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 276.12, ALogP 2.59, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)c(Cl)c2)C(=O)N1c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: LPTYQBTUWHUZEM-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Irreversible inhibition of IKKbeta (unknown origin) using IkappaBalpha-derived 5FAMGRHDSGLDSMK-NH2 as substrate measured after 20 mins
Measurement: IC50 = 287.74 nM (pChEMBL 6.539999961853027)
Descriptors: MW 597.18, ALogP 5.21, HBA 8, HBD 0, PSA 65.56, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)F)n2)n1)C1CC1
InChIKey: OHIIKMKNLSEDJI-GHMZBOCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 374.44, ALogP 4.29, HBA 6, HBD 2, PSA 75.62, QED 0.72
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(OC(F)(F)F)cc1
InChIKey: OTBZGJHFGXDSHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.3, ALogP 3.75, HBA 5, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(OC)cc3)on2)cc1
InChIKey: TWJQPCJYVLCHCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 471.54, ALogP 5.35, HBA 8, HBD 0, PSA 79.38, QED 0.23
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: INBKRTMXEHXCNH-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 4.88, HBA 6, HBD 0, PSA 83.99, QED 0.29
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: DGHAUZFDWIZFRM-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.63, ALogP 2.8, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): Nc1nc2oc3ccc(CCC4CCCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: CSVFTAVELISKPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.42, ALogP 4.13, HBA 5, HBD 2, PSA 106.42, QED 0.67
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3CC3)ccc2n(C)c1=O
InChIKey: ZYHBAVPJYZASEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) preincubated for 10 mins followed by ATP addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.35, ALogP -0.32, HBA 6, HBD 1, PSA 90.17, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: MGBPJJFFWWTXAC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 526.96, ALogP 4.82, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): CC(=O)c1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: ORFOXVVMFCIQDI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.36, HBA 5, HBD 2, PSA 81.15, QED 0.71
Compound (SMILES): CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: BTTJTCLIZBSDNP-UHFFFAOYSA-N
Target: CDK6/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 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 502.61, ALogP 6.68, HBA 6, HBD 1, PSA 66.3, QED 0.42
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: YHOHIIZKKBFRFQ-ONEGZZNKSA-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 using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.6, ALogP 4.96, HBA 5, HBD 0, PSA 66.4, QED 0.35
Compound (SMILES): CNc1ncc(C(=O)OCc2ccccc2Cl)c2nc(-c3ccco3)nn12
InChIKey: WBMARTCQUWTJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): CN(C)CCOc1cc(NC(=O)N2CCCc3cccnc32)ncc1C#N
InChIKey: WVOMHDVZACCJNG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.43, ALogP 2.27, HBA 6, HBD 1, PSA 94.38, QED 0.87
Compound (SMILES): Cc1nn(C(=O)c2ccc3ccccc3c2)c(C)c1Cl
InChIKey: UACABVLDFJEHQH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 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 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.75, ALogP 4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1cc(-c2ccc3nc(N4CCN(CCN(C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)cnc1O
InChIKey: RSGSAWWYESIGAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.09, ALogP 4.65, HBA 8, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): CCN(CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: OIKQCRDOFAVARS-LYBHJNIJSA-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 measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 29420 nM (pChEMBL 4.53000020980835)
Descriptors: MW 427.54, ALogP 5.64, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): CCN(C)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZTIJUPBOPDRKHT-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.44, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): CC(O)(CN1CCC(C)(C)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: SZIIFKASEOJJLY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CCCCCCn1cc(CNC(=O)c2cc([C@H]3NC[C@@H](O)[C@H]3O)oc2C)nn1
InChIKey: PBLSRLKXULRZTO-KBAYOESNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.47, ALogP 1.06, HBA 8, HBD 4, PSA 125.44, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: NJKBBVDDLCQVAF-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.54, ALogP 3.86, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): N#CNC1CCOc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: XUOPPKZGCWSZIU-UHFFFAOYSA-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 ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.31, ALogP 2.52, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): CN[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(c4cccnc4)=CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@H]12
InChIKey: OEHOKGCCAHQPEL-YQFJQCIFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.58, ALogP 4.68, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): CC1=C(C(=O)O[C@H](CC#N)c2ccccc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: FJQUGCMBQSPFMK-XQZUBTRRSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.44, ALogP 6.25, HBA 5, HBD 1, PSA 79.19, QED 0.47
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C[C@H]4C[C@@H]3CO4)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
InChIKey: MQZZAZDYXDOJJI-DDHJBXDOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.42, ALogP 1.41, HBA 9, HBD 1, PSA 102.52, QED 0.79