lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(NC(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc2)nc1)c1c(Cl)cncc1Cl
InChIKey: SDMMTJGBQDTLSJ-SJPCQFCGSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.43, ALogP 5.36, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Cc1oc2ncnc(Nc3cccc(Br)c3)c2c1C(=O)O
InChIKey: IDDDPBUECDBNJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using biotin-labeled poly[Glu:Tyr] (4:1) as substrate after 30 mins by Kinase-Glo plus luminescence assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.16, ALogP 3.74, HBA 5, HBD 2, PSA 88.25, QED 0.75
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)c2cc(C(O)c3ccc(Cl)cc3)ccc2[nH]1
InChIKey: HGUQSEFCJPTTIX-VOTSOKGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.87, ALogP 5.43, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): C=CCNC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: WFZDJWVNGSWJLY-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 351.36, ALogP 3.53, HBA 5, HBD 4, PSA 102.93, QED 0.32
Compound (SMILES): COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC(C)C)c1
InChIKey: DXZYVORRTZPJAD-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 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.5, ALogP 4.22, HBA 5, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@]23C[C@H]2[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: LNKKZJRTKCQDNO-URPMWVTJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 412.23, ALogP -2.06, HBA 8, HBD 6, PSA 199.38, QED 0.28
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: QAIYCEDWESWDID-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.47, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cccc(O)c2[nH]1
InChIKey: AZLXAYYWUXDYQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 3.27, HBA 4, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)ccc12
InChIKey: CHFFBBULXRPOLU-UHFFFAOYSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 804.9, ALogP 8.02, HBA 12, HBD 0, PSA 131.29, QED 0.07
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1
InChIKey: LZZJYICPDCKINM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 336.44, ALogP 2.86, HBA 5, HBD 0, PSA 70.4, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)c(Cl)cc4C4CC4)CC3)OC2=O)cc1
InChIKey: BZFUCKCMPOQIKK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 508.92, ALogP 5.93, HBA 4, HBD 1, PSA 70.08, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1OC
InChIKey: AZDKDURQRFXEJG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.57, ALogP 2.05, HBA 9, HBD 1, PSA 111.87, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2F)oc2c1cc(O)c1ccccc12
InChIKey: SWGUNYVTLAITNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 429.24, ALogP 6.04, HBA 4, HBD 1, PSA 59.67, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Cl)cc3)nn2)n1-c1ccccc1
InChIKey: ZUZSBORTLQISNS-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 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 445.94, ALogP 4.91, HBA 7, HBD 0, PSA 65.6, QED 0.28
Compound (SMILES): Cn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1
InChIKey: LULNZVARULNQAH-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 351.8, ALogP 2.84, HBA 7, HBD 0, PSA 74.31, QED 0.56
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(O[C@H](C)c2ccccc2)n1
InChIKey: JKHKXGWHVHXXCS-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIKey: HNVGNPZHTCPRJL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 358.44, ALogP 3.52, HBA 4, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): Cc1cc(-c2nnn[nH]2)ccc1-c1ncc(-n2ccnc2)cc1Cl
InChIKey: MYGMLGZTWSCVOX-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.77, ALogP 3.08, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(F)c(F)c(Br)c1
InChIKey: JPXLTWOBOAVJQR-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 340.13, ALogP 4.19, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): CC(=O)n1cc(C#N)c2cccnc21
InChIKey: NPAWPECQIJLNCD-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 185.19, ALogP 1.57, HBA 4, HBD 0, PSA 58.68, QED 0.63
Compound (SMILES): COc1ccccc1CC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: OEARPLVAINNZKZ-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 2.29, HBA 5, HBD 0, PSA 65.07, QED 0.82
Compound (SMILES): COCCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: RLVHYBKYKRLPLT-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 342.42, ALogP 0.76, HBA 6, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)c2nc(Nc3cc(C)[nH]n3)c3ccc(Cl)cc3n2)cc1
InChIKey: XZQZGIIDBZOCRI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.83, ALogP 4.6, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIKey: SQQSLRWFBHSVLU-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 352.46, ALogP 1.91, HBA 5, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)c(N4CCCC4)n3)C[C@H]2C1=O
InChIKey: JVJQSMKMSLCKCB-SIBVEZHUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.61, ALogP 3.14, HBA 8, HBD 2, PSA 112.24, QED 0.55
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: QNFFQBKCWVJYON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\NC(=O)NC2=O)cc(C)c1OCc1cccc([N+](=O)[O-])c1
InChIKey: JYGKZNNGRLQLBH-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 367.36, ALogP 2.97, HBA 5, HBD 2, PSA 110.57, QED 0.37
Compound (SMILES): CCCOc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: CUUCFWXHVBEGJQ-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 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 488.56, ALogP 4.69, HBA 5, HBD 1, PSA 71.77, QED 0.37
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(-c3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: LRBRBZRXARFWFP-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 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 424.46, ALogP 4.02, HBA 7, HBD 2, PSA 97.35, QED 0.43
Compound (SMILES): CCc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: MQZBTEQMBIGYOX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 454.46, ALogP 4.37, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): CC1(C)OB(c2ccc(CONC(=O)/C=C/c3cccc(S(=O)(=O)Nc4ccccc4)c3)cc2)OC1(C)C
InChIKey: KYZYBMIBACBSKE-OBGWFSINSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac)AMC as substrate
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 534.44
Compound (SMILES): Cc1c(OCC(C)O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: SVCJXYPZXZIYMJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 537.52, ALogP 4.23, HBA 8, HBD 3, PSA 127.08, QED 0.27
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QMEUEXIDKAYZNE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 10.05 nM (pChEMBL 8)
Descriptors: MW 754.61, ALogP 6.99, HBA 10, HBD 1, PSA 117.04, QED 0.14
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccc3ccccc3c12
InChIKey: SDPQJAGUQQMPLI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.3, ALogP 4.52, HBA 4, HBD 0, PSA 73.35, QED 0.31
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CN(CCOCCOCCOCCN)CC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: JQCYSTFMXKEZOP-DKSDCYBHSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1277.23
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIKey: IDIWQPCSIWMMLE-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 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.42, ALogP 2.38, HBA 6, HBD 2, PSA 110.8, QED 0.78
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: YEQMIDKJYQKAQN-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.55, ALogP 1.92, HBA 7, HBD 2, PSA 127.51, QED 0.72
Compound (SMILES): COc1cc(C)c(Cc2cc3c(s2)CCN(C(=O)c2nccs2)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O
InChIKey: BLFZECRQISKCID-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 376.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 548.66, ALogP 2.8, HBA 9, HBD 3, PSA 112.35, QED 0.43
Compound (SMILES): COc1ccc(F)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: ITSWPWUIGSLYHD-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): CCCNC(=O)O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: FPMWSRHYRPEQIF-ROQCDXFCSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.6, ALogP 1.89, HBA 8, HBD 4, PSA 175.45, QED 0.31
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)CCc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: NQPHZLLLMAFWMA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.47, ALogP 4.15, HBA 6, HBD 1, PSA 89.93, QED 0.49
Compound (SMILES): CN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1
InChIKey: MOQQZFPQHVEHKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.53, ALogP 2.97, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C=O)c1O
InChIKey: RUHRYKCYHMUSIO-NTUHNPAUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.36, ALogP 4.15, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1-c1cc2ccccc2s1
InChIKey: DTJSMHUFOHHRGL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.35, ALogP 7.79, HBA 5, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2Cc2ccccc2)c1
InChIKey: SAXXFJQUHSPIPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.56, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1
InChIKey: DAUWIIFVZOQDLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.43, ALogP 4.01, HBA 7, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): C=CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)C(C)C)C(C)C
InChIKey: HCQRRPYERGCDMA-QUSNUVHPSA-N
Target: Proteasome subunit beta type-2 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P25043
Assay: Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 1.58, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCc3cc(OC)c(O)cc3C2)c1
InChIKey: BFQHXMFESCIHFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.48, ALogP 2.98, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOC3)c3ccc(O)cc23)cc1
InChIKey: HOGDOVSQOPDZSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.62, HBA 5, HBD 1, PSA 60.69, QED 0.71
Compound (SMILES): COc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c1
InChIKey: QJRXNINKMFIOAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 379.46, ALogP 5.16, HBA 4, HBD 1, PSA 68.65, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(C4CCCCC4)CC3)c2cc1OC
InChIKey: XWIQZNSMGLJSOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 468.65, ALogP 3.61, HBA 8, HBD 1, PSA 65.99, QED 0.69
Compound (SMILES): CCCCN1CCC(CNC(=O)c2ccc3cccc(O)c3n2)CC1
InChIKey: YUVZTBCCLLNZBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 341.46, ALogP 3.18, HBA 4, HBD 2, PSA 65.46, QED 0.85
Compound (SMILES): Clc1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: NTYPTMOHHKHCRO-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 257.76, ALogP 3.99, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1cc(CN2CCCCC2)cc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c1
InChIKey: DHZLVNXOHIHHEV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.79, ALogP 6.49, HBA 5, HBD 1, PSA 30.98, QED 0.32
Compound (SMILES): COC(=O)c1cccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)c1
InChIKey: TXQPKTFDOFBYBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 448.5, ALogP 5.15, HBA 6, HBD 0, PSA 89.75, QED 0.3
Compound (SMILES): CN(C(=O)N1CCCc2ccc(C=O)nc21)c1ccc(C(F)(F)F)cn1
InChIKey: PNDSIKANVDMZGY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.33, ALogP 3.32, HBA 4, HBD 0, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1cc(=O)c(O)co1
InChIKey: SPSYLUTUJGYBLJ-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.25, ALogP 2.52, HBA 4, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)N1CCSCC1
InChIKey: IUPKPDHRHMPCIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.65, ALogP 5.04, HBA 9, HBD 1, PSA 114.93, QED 0.43
Compound (SMILES): COCCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: JKFSKBVCKJMUOG-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.11, ALogP 5.05, HBA 8, HBD 3, PSA 80.33, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Nc2cc(Nc3ccccc3)c3ncc(C(N)=O)n3n2)c1
InChIKey: IFEXEXRVVLLXPF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.43, ALogP 3.93, HBA 6, HBD 3, PSA 97.34, QED 0.49
Compound (SMILES): Cc1cccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)c1
InChIKey: RHCJLCBQWSHDGA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.39, ALogP 4.68, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(NC(C)(C)C)ncc32)cc1
InChIKey: QTJFIGDMMIYLER-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1184.7 nM (pChEMBL 5.929999828338623)
Descriptors: MW 361.45, ALogP 4.25, HBA 6, HBD 3, PSA 90.88, QED 0.5
Compound (SMILES): Cc1nn(C(=O)OC(C)(C)C)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: CTCULZLBPOLAKH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.23, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.83
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(-c3ncc[nH]3)c2)n1
InChIKey: OYGVSTHPGRVGQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.42, ALogP 3.56, HBA 6, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)N(C)C(=O)NC1c1ccccc1
InChIKey: SWCCNBKDIDJPGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 incubated for 2.5 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.51, ALogP 3.78, HBA 7, HBD 2, PSA 130.46, QED 0.23
Compound (SMILES): Cc1nc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)co1
InChIKey: YBHPSBQYBQRDEV-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 372.33, ALogP 3.25, HBA 7, HBD 2, PSA 88.76, QED 0.78
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: MSIRBAJHROCEHX-OVVQPSECSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.55, ALogP 5.58, HBA 6, HBD 1, PSA 85.94, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sccc1Nc1cccc2c1OCCO2
InChIKey: PMUBRDNCIWKVPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using KKKSPGEYVNIEFG substrate and [33P-g-ATP] incubated for 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.41, ALogP 4.65, HBA 5, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6o5)cc4F)c(F)c3)oc2cc1C
InChIKey: SUURYDVCJKGCIT-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.55, ALogP 8.46, HBA 5, HBD 2, PSA 93.19, QED 0.23
Compound (SMILES): Fc1cc(F)cc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)c1
InChIKey: LANASVJGFGPDRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged and N-terminal GST tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using KHKKLAEGSAYEEV substrate peptide and gamma-[32P]ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.35, ALogP 6.22, HBA 4, HBD 3, PSA 61.87, QED 0.3
Compound (SMILES): Cc1cc(=O)c(O)c(C(c2ccc(OCc3ccccc3)cc2)c2oc(C)cc(=O)c2O)o1
InChIKey: NRCFTXZTBUYJRR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 446.46, ALogP 4.38, HBA 7, HBD 2, PSA 110.11, QED 0.45
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: POHHIURFWMYFGA-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 505.46, ALogP 4.76, HBA 9, HBD 2, PSA 117.23, QED 0.46
Compound (SMILES): N#Cc1cnc(NCc2ccccc2Cl)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: KKRBGFQXVKKWBV-PTRWISQFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 422.96, ALogP 4.18, HBA 6, HBD 3, PSA 99.65, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIKey: WOVSOUGNKRKOSI-AWEZNQCLSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Inhibition of Helicobacter pylori DHQ2
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 347.37, ALogP 0.7, HBA 5, HBD 3, PSA 121.26, QED 0.68
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)s1
InChIKey: WNVDDMMDUVNDAO-OXQOHEQNSA-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 = 3.87 nM (pChEMBL 8.40999984741211)
Descriptors: MW 379.49, ALogP 3.11, HBA 3, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): O=C(CCCCn1[se]c2ccccc2c1=O)NO
InChIKey: FZNWFTBPKDYPDN-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.21
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@](C)(O)CC=C3CC[C@@H]2C1(C)C
InChIKey: KYIGPMJFJONPDG-VLFNSIGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 5735 nM (pChEMBL 5.239999771118164)
Descriptors: MW 334.5, ALogP 4.63, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12
InChIKey: KUJVWFVTDJCVDN-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 321.3, ALogP 4.73, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccccc2F)n1)C1CC1
InChIKey: SBWSJSCKQBEYEK-VXGBXAGGSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 341.43, ALogP 4.1, HBA 5, HBD 2, PSA 62.73, QED 0.79
Compound (SMILES): Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CC2CC2)cc1
InChIKey: KCJJYCIVFYDIRB-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 361.38, ALogP 3.34, HBA 6, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: DGHAUZFDWIZFRM-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 514.63, ALogP 2.8, HBA 8, HBD 2, PSA 119.27, QED 0.39
Compound (SMILES): CCCCc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: YHNFXISQPODBJA-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 245.28, ALogP 2.31, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): COC1CCS(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)C1
InChIKey: BKNAJIHNTCWIDD-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.49, ALogP 2.21, HBA 5, HBD 1, PSA 71.77, QED 0.73
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: OXWJWTTUBFGEBR-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 471.91, ALogP 6.17, HBA 4, HBD 0, PSA 29.77, QED 0.36
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: BSIPNJIOPDWDSK-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.42, ALogP 3.46, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1F.Cl
InChIKey: NAGAKXYLHPAUKB-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.4, ALogP 3.75, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2ccc(C(=O)O)cc2)cc1
InChIKey: URVLSGBGIWJUBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils using arachidonic acid as substrate assessed as reduction in 5-LO product formation preincubated for 15 mins followed by substrate addition measured after 10 mins in presence of Ca2+ ionophore A23187 by HPLC analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 431.51, ALogP 5.24, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CCC1
InChIKey: SVPCWDMKWCXQFX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.61, ALogP 4.5, HBA 6, HBD 1, PSA 85.59, QED 0.66
Compound (SMILES): O=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: BEEQSJMIBJVSRU-NSCUHMNNSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 519.5, ALogP 4.84, HBA 5, HBD 0, PSA 58.44, QED 0.3
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccc(C2CC2)cc1
InChIKey: PXZFUEGJEGBOSD-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 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.54, ALogP 4.78, HBA 4, HBD 1, PSA 62.54, QED 0.42
Compound (SMILES): CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)cccc2F)n1
InChIKey: SGOXMKOKPNQOEZ-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.43, ALogP 3.57, HBA 5, HBD 1, PSA 99.08, QED 0.72
Compound (SMILES): O=C(O)CCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
InChIKey: IEQOHAXMMMRHNL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.45, ALogP 5.04, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: ABPJSAMSEINNCK-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 383.5, ALogP 4.81, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(NNC(=S)Nc3cccc(C(=O)O)c3)nc3ccccc3c2=O)cc1
InChIKey: AZHBECHWJLAZSQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 475.53, ALogP 3.8, HBA 7, HBD 4, PSA 117.51, QED 0.23
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: WEIJKEYQWOSYEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.26, ALogP 6.18, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(N2CCNCC2)n2nc(-c3ccco3)nc12
InChIKey: VZYYRUGCZSBASL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 0.97, HBA 9, HBD 1, PSA 97.79, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)c1
InChIKey: CNHABZKBYHRUNR-BSYVCWPDSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 393.44, ALogP 3.15, HBA 5, HBD 1, PSA 80.23, QED 0.6