lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC(F)(F)F)c2)c1
InChIKey: NUKWFAQUBJIRPU-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 427.77, ALogP 4.14, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): C[C@H]1[C@@H](OCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: KRKJAXWNKBNZQP-SFTSYJTKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 946.09, ALogP 6.57, HBA 16, HBD 3, PSA 218.18, QED 0.07
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2cncnc2)c(F)c1
InChIKey: RCDZHDIQSZEWHN-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 504.85, ALogP 3.9, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3OC)cc1)CC2
InChIKey: YZUGFKVZJMVUER-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 405.49, ALogP 4.64, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(-c4ccccc4)csc3c2=O)CC1
InChIKey: DVPSOFYJMWMYAC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 4.11, HBA 6, HBD 1, PSA 75.43, QED 0.46
Compound (SMILES): Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1
InChIKey: ZGGRJKLRPVNTDT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 94700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 190.21, ALogP 0.36, HBA 4, HBD 2, PSA 76.7, QED 0.68
Compound (SMILES): CNC(=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: FKAYGBPBGUBGOT-XDIGFQIYSA-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 815.93, ALogP -3.18, HBA 10, HBD 12, PSA 311.85, QED 0.03
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nccc(C(F)(F)F)n3)n2)CC1
InChIKey: MDCZNBIZILVZSF-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 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1ccc(F)c2ccccc12
InChIKey: UIKVIEVIPVFLLB-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 325.36, ALogP 2.51, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1
InChIKey: VRPRBQAJAQCSCW-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.39, ALogP 3.65, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): CCCCN(CCCC)c1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: GHQCRNROGYLFHB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.39, ALogP 3.58, HBA 6, HBD 0, PSA 50.5, QED 0.77
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(Nc3ccnc(C4(C#N)CC4)c3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: QRMZPBWPZWIROS-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 512.52, ALogP 5.73, HBA 8, HBD 2, PSA 112.3, QED 0.39
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4)cn23)CC1
InChIKey: GBHLHOAGOMRUCT-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 526.02, ALogP 5.81, HBA 5, HBD 0, PSA 53.74, QED 0.29
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: KFWFBVHLFWYWAY-JTSKRJEESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.49, ALogP 2.68, HBA 7, HBD 2, PSA 109, QED 0.62
Compound (SMILES): O=C(O)c1cc(Cl)sc1Cl
InChIKey: FBUUZRITKBLZJX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 197.04, ALogP 2.75, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC(Cn1ncc2c(Nc3cc(O)ccc3Cl)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIKey: SKWOKWBIUUHOLJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src using KVEKIGEGTYGVVYK as substrate in presence of [gamma32P]ATP by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.08, ALogP 5.16, HBA 9, HBD 2, PSA 88.33, QED 0.23
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(O)cc1
InChIKey: MSUDQKVPOYLRAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.42, ALogP 1.49, HBA 6, HBD 2, PSA 108.3, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MTHISUNMAUDCTA-WUXKFAKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 787.92, ALogP -0.08, HBA 9, HBD 11, PSA 304.94, QED 0.04
Compound (SMILES): Fc1cc(F)cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)c1
InChIKey: ZPNAECASCHOTOG-LLVKDONJSA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 473.36, ALogP 4.97, HBA 7, HBD 2, PSA 88.51, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: QVYYCUHPBMNBTJ-FEGDYQJNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.47, ALogP 4.34, HBA 7, HBD 0, PSA 69.06, QED 0.44
Compound (SMILES): CN([C@H](CN)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WUSZYXOIYNDQBZ-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 655.64, ALogP 5.01, HBA 6, HBD 3, PSA 141.24, QED 0.16
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@H](c3ccc(OC)c(OC)c3)[C@H]2C(=O)O)cc1OC
InChIKey: ZHZLZBIRVXOZJY-UBBSCCEASA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 3, HBA 6, HBD 2, PSA 111.52, QED 0.68
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: PDXMOPYZKDLAPA-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 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c(F)cc1F
InChIKey: HHROZDYJKDQBPY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 385.31, ALogP 4.63, HBA 4, HBD 2, PSA 63.32, QED 0.3
Compound (SMILES): CN(C)CCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: VAMVGOHACVDCSP-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine 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 = 10030 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)c1
InChIKey: KIDXWYWNNLKRLO-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 433.94, ALogP 5.16, HBA 5, HBD 0, PSA 39, QED 0.44
Compound (SMILES): Nc1oc2c(-c3cccc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: LMFMVTBAXMHPGU-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 388.23, ALogP 6.27, HBA 4, HBD 2, PSA 64.08, QED 0.43
Compound (SMILES): CN(C)CCCn1c(=O)c2ccccc2c2cnc3[nH]ccc3c21
InChIKey: QUGVVKIFZWEMDV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 708.65 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.4, ALogP 2.98, HBA 4, HBD 1, PSA 53.92, QED 0.59
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc2c(c1)OCO2
InChIKey: YFHBDQSLSNWARC-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 6.699999809265137)
Descriptors: MW 269.26, ALogP 2.88, HBA 6, HBD 2, PSA 82.54, QED 0.74
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: DEVFIRABXQENBG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 572.63, ALogP 5.27, HBA 5, HBD 2, PSA 115.22, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCCCN1CCC(C(C)(C)C)CC1
InChIKey: AAHDLHPMFYUMJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.6, ALogP 4.35, HBA 6, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccccc2)C1
InChIKey: NJHIKWONPOWZMJ-AWEZNQCLSA-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 331.39, ALogP 2.59, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2conc2-c2ccc(F)cc2)cc1
InChIKey: LXVKDWIVOBLGLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): N#C[C@]1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: QNNBJFJBOJWYKJ-GOSISDBHSA-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 356.4, ALogP 2.27, HBA 5, HBD 0, PSA 79.63, QED 0.84
Compound (SMILES): CCCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: FKHWJLFCQFYYNP-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.48, ALogP 3.75, HBA 2, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIKey: CYLQZSLZUAXJLM-AWEZNQCLSA-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 365.38, ALogP 2.4, HBA 5, HBD 0, PSA 65.07, QED 0.83
Compound (SMILES): C=CC(=C)Nc1cccc(Nc2nc(Nc3ccc(OCOC)cc3)ncc2F)c1
InChIKey: VYDFRHKSNLXMJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 407.45, ALogP 5.2, HBA 7, HBD 3, PSA 80.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: JCTZNIBBXAHZNX-NLRVBDNBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 2.42, HBA 6, HBD 2, PSA 108.1, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(Cn2[se]c3ccc(C(F)(F)F)cc3c2=O)cc1
InChIKey: PPKNCYRHJJLARL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.23
Compound (SMILES): C[C@H](NC(=O)c1cc(F)c(F)cc1Oc1ccccc1)c1cccc(S(C)(=O)=O)c1
InChIKey: LZLSVJXKYDXMGI-AWEZNQCLSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 by patch clamp method
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.46, ALogP 4.65, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccc(Oc2ccnc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)c2)c(OC)c1
InChIKey: QBFDOVHPZMERMM-KDURUIRLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.62, ALogP 4.46, HBA 7, HBD 4, PSA 116.85, QED 0.35
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
InChIKey: RNVKHZHUJQUGIB-BJILWQEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding potential measured after 3 minutes by automated whole cell patch clamp Qpatch method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 309.41, ALogP 3.91, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N#Cc1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
InChIKey: SERHNNAPKHPIIY-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 375.82, ALogP 3.5, HBA 6, HBD 1, PSA 96.07, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1
InChIKey: VRDLURHQBIMWKV-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 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 520.41, ALogP 6.1, HBA 7, HBD 0, PSA 70.15, QED 0.2
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21
InChIKey: FPYAHDSHKCWDQD-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H]2OC(=O)N(C)C2=N)no1
InChIKey: LYXBHUNPPLNKQY-CAIZAGQASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 528.54, ALogP 1.29, HBA 8, HBD 4, PSA 166.72, QED 0.38
Compound (SMILES): CCc1ccccc1Sc1cc(=O)n(O)c(=O)[nH]1
InChIKey: BKOCKOZLSUDOBA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 264.31, ALogP 1.49, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(-c2cn3c(n2)CCC3)c1
InChIKey: QOIRVBBMKNKETR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 400.31, ALogP 4.66, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cccc3ccccc23)S1
InChIKey: AGURRIIJTDWVFX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 313.38, ALogP 2.84, HBA 4, HBD 1, PSA 61.77, QED 0.88
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1
InChIKey: YFWUUYMKIFKKLK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 480.57, ALogP 5.95, HBA 6, HBD 1, PSA 76.41, QED 0.32
Compound (SMILES): CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: XQLFCESYBPZAFF-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.56, ALogP 3.37, HBA 6, HBD 2, PSA 105.98, QED 0.34
Compound (SMILES): Cc1cccc(-c2ccc(OC[C@@H]3Cn4ccc(=O)nc4O3)cc2)c1C
InChIKey: SQNOKDZFZRJKEY-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 348.4, ALogP 3.37, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: XSGAFIHARFEPTQ-HAOAGMMZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 3658.02
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)o2)c1
InChIKey: OONQMOVZTSXSFX-XODNFHPESA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.91, ALogP 7.09, HBA 3, HBD 2, PSA 49.56, QED 0.19
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-AWEZNQCLSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 347.46, ALogP 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): N#CC1(c2cc(Nc3nc(NCC4CC4(F)F)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: UHAUZFGASUNLGF-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.42, ALogP 4.71, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
InChIKey: KMEFNZHCZHNNGO-VOTSOKGWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.46, ALogP 2.86, HBA 8, HBD 1, PSA 100.16, QED 0.55
Compound (SMILES): c1ccc(CNc2ncnc3sc4c(c23)CCCCC4)cc1
InChIKey: MAPNATJJVWGEEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.44, ALogP 4.57, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Fc1ccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: KTDVEISICPCTAT-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.5, ALogP 5.48, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCNCC4)cc3)ncc1CC2
InChIKey: YJZNUQKQZDKYEO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.48, ALogP 1.23, HBA 8, HBD 3, PSA 113.99, QED 0.6
Compound (SMILES): O=c1nc(Nc2ccc(-c3cnc4ccccc4c3)cc2)c2cccnc2n1O
InChIKey: SKTVGVYYKDEDJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.4, ALogP 3.99, HBA 7, HBD 2, PSA 92.93, QED 0.46
Compound (SMILES): CCOC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1
InChIKey: GONAYGRQNWDQOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 3.26, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3cccs3)CC2)c1
InChIKey: MIKIPCHUDPDRLU-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 508.65, ALogP 5.7, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CCC3
InChIKey: AQABOYBLRCLUDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 69.81, QED 0.6
Compound (SMILES): O=C(O)CC1COc2cc(OCCOc3ccccc3)ccc21
InChIKey: APWGHDMBAODTJC-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 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 3.1, HBA 4, HBD 1, PSA 64.99, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: JHMNEOROSJOQDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 547.71, ALogP 4.65, HBA 9, HBD 3, PSA 137.03, QED 0.3
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1
InChIKey: NVFBKQFIDDPHSR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 3.1, HBA 5, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: QKMINVCRYFFROA-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 430.94, ALogP 4.71, HBA 4, HBD 0, PSA 40.85, QED 0.47
Compound (SMILES): CC(C)CNC(=N)NCCCC[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: UKFYGZNEYFRKRR-LTLCPEALSA-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 = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 886.07, ALogP -1.37, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): CC1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: BNKKZJBBCBSKQU-FRQCXROJSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.48, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: PZYSRJHDSKGTFU-KWKBSNTCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 590.68, ALogP 1.23, HBA 8, HBD 9, PSA 236.19, QED 0.05
Compound (SMILES): CC(C)Oc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: YHPXTDKOAILMTM-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 411.86, ALogP 6.4, HBA 5, HBD 2, PSA 73.31, QED 0.4
Compound (SMILES): CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: YRKYQJVGYYWICM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.48, ALogP 1.92, HBA 5, HBD 2, PSA 94.88, QED 0.49
Compound (SMILES): Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: DGZYRDUXYPIKII-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 3.2, HBA 7, HBD 1, PSA 99.08, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: DYJCFDHYPOLNPW-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 460.99, ALogP 3.11, HBA 6, HBD 0, PSA 74.99, QED 0.58
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: XSKDADSLCGZNDQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.53, ALogP 6.16, HBA 5, HBD 3, PSA 96.26, QED 0.25
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: MZTHUJILOGPYEA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.45, ALogP 1.52, HBA 6, HBD 1, PSA 90.17, QED 0.74
Compound (SMILES): c1ccc(COc2ncnc3[nH]nnc23)cc1
InChIKey: WQQDOIRRSOBLOD-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 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 227.23, ALogP 1.33, HBA 5, HBD 1, PSA 76.58, QED 0.73
Compound (SMILES): CC(C)(C)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: JHURPJUJPGHVIU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.52, ALogP 4.06, HBA 4, HBD 2, PSA 88.41, QED 0.81
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCC(F)(F)C1
InChIKey: UAKLITDMWWPMJS-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 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 436.52, ALogP 3.99, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(SC)o3)ccc2c1
InChIKey: HZPVSTUURYBPHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.38, ALogP 4.11, HBA 5, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: UZVDHJXXSODIFQ-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.3, ALogP 1.58, HBA 7, HBD 0, PSA 113.54, QED 0.27
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIKey: WMTCIKWULGYVGH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.66, ALogP 5.03, HBA 8, HBD 3, PSA 78, QED 0.33
Compound (SMILES): Cl.Nc1sc2c(Br)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WTBYPZWRLZAARH-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 371.66, ALogP 5.78, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): O=C(OCc1ccc(F)cc1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccc(F)cc2)[C@H]1c1ccccc1
InChIKey: VLTYZHAEPVNLGV-DANJKSSVSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 6.57, HBA 4, HBD 0, PSA 52.6, QED 0.25
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cn1
InChIKey: LGWLHEXZSVWBMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.51, ALogP 4.94, HBA 4, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): CC(C)(C)[C@@H](Oc1nc(Oc2cc(C#N)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIKey: DHNSSLWQKFPHRR-NRFANRHFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.47, ALogP 5.03, HBA 6, HBD 2, PSA 118.46, QED 0.5
Compound (SMILES): O=C(CCc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO
InChIKey: LMLAJDKJPQPBKR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.26
Compound (SMILES): O=C(O)c1ccnc(-n2nc(-c3ccccc3F)cc2O)c1
InChIKey: AGEAFYTUQGJREF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.26, ALogP 2.48, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3ccsc3c2=O)CC1
InChIKey: FEXCAQBZOKHWTE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 397.5, ALogP 2.44, HBA 6, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: SBAUWUDWDTXQMA-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 492, ALogP 2.32, HBA 7, HBD 1, PSA 96.25, QED 0.54
Compound (SMILES): CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIKey: UIUNVFNGUFMJDP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 639.73, ALogP 4.17, HBA 10, HBD 0, PSA 125.3, QED 0.26
Compound (SMILES): Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F
InChIKey: LOOFPBQFYLZCOE-UUOWRZLLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 475.55, ALogP 3.16, HBA 7, HBD 2, PSA 109, QED 0.6
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: LYMZYGUSADHRMY-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.44, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21
InChIKey: FBUYTDZNHQCEKJ-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 = 2886 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.46, ALogP 3.49, HBA 5, HBD 1, PSA 75.68, QED 0.48