lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)ccc2OCc2ccncn2)cc1
InChIKey: WZSXQFZBXAKHCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 3.93, HBA 5, HBD 0, PSA 61.31, QED 0.64
Compound (SMILES): CC(CC(=O)O)CC(=O)n1c(CCCc2ccccc2)cc2ccc(Cl)cc21
InChIKey: ZYYIVSOEOXPYEG-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.9, ALogP 5.61, HBA 3, HBD 1, PSA 59.3, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cn[nH]c4)cnc4[nH]ccc34)cc2)CC1
InChIKey: GVBJNYJFQAEXCP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as reduction in YB1 transmembrane phosphorylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.45, ALogP 3.37, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)OC)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: HSBGPNRFYSJAEP-ZZSQQICMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.94, ALogP 5.32, HBA 5, HBD 0, PSA 58.97, QED 0.48
Compound (SMILES): CC(C)N(CCCCn1ncc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)ncnc21)C(C)C
InChIKey: GURZEMPLPXAXMN-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 = 99 nM (pChEMBL 7)
Descriptors: MW 452.65, ALogP 4.88, HBA 6, HBD 1, PSA 75.94, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@](C)(O)[C@@H](OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: XPBOFBDQTPKWTO-AXNGVGLJSA-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 962.09, ALogP 5.68, HBA 17, HBD 4, PSA 238.41, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(=O)N4CCOCC4)c(OC)c3)ncc2F)c1
InChIKey: WQNQYOLVMVWHPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.54, ALogP 3.47, HBA 9, HBD 3, PSA 126.94, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c(N)c3)cc1)CC2
InChIKey: HHXSVAFZPVIUJA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.48, ALogP 4.22, HBA 5, HBD 2, PSA 67.95, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)n2cc(-c3cccc(C#N)c3)c3cccnc32)c1
InChIKey: JUKHRJFDTVXRJM-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.38, ALogP 4.57, HBA 4, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): CC(Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: RJRSWUFHCKWNQG-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 497.33, ALogP 5.47, HBA 7, HBD 2, PSA 88.51, QED 0.45
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: QDDMRIIEWZQYBP-UHFFFAOYSA-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 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1351.65
Compound (SMILES): Cc1cc(Nc2nc(Cc3ccccc3)nc3ccccc23)n[nH]1
InChIKey: XXWMMELRJBLCQS-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 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.38, ALogP 4, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): C#Cc1csc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc12
InChIKey: QXEPCMRGHKNYAI-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 2.43, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)c(O)cc2o1
InChIKey: GYJZBBWGLRANDB-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 422.48, ALogP 3.24, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(C(F)(F)F)c1
InChIKey: JJVHFHBUBVGJQW-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 370.33, ALogP 5.23, HBA 5, HBD 2, PSA 76.97, QED 0.52
Compound (SMILES): Cc1c(C)c(C)c(S(=O)(=O)NCCCCC(=O)O)c(C)c1C
InChIKey: SMFKLALPGXUXAY-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.45, ALogP 2.76, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1
InChIKey: VRPRBQAJAQCSCW-BMSJAHLVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 359.39, ALogP 3.65, HBA 5, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4nccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: NQLUCGNQWCNNAV-CYBMUJFWSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: OQFADFSPBVQVTK-JKJXRGOUSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 79.64 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3399.01
Compound (SMILES): CN(N)c1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: BYGJJERXVLEWHC-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.22, ALogP 0.48, HBA 7, HBD 1, PSA 76.52, QED 0.6
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCNCC2)cc1
InChIKey: SVBTVDBPLSHECO-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 402.93, ALogP 4.73, HBA 4, HBD 1, PSA 32.57, QED 0.54
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CCCO1
InChIKey: YYNGHIZNXQFFQF-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.52, ALogP 2.6, HBA 5, HBD 1, PSA 71.77, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: PDPKSXHDYDEAIW-CVEARBPZSA-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 = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 302.4, ALogP 1.98, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): O=C(c1nccs1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: KBRAMRCZCHEUKV-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 514.05, ALogP 5.74, HBA 6, HBD 0, PSA 53.74, QED 0.3
Compound (SMILES): CCc1ccc(C(=O)O)s1
InChIKey: ZVBNGIDVTPTFCL-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.21, ALogP 2.01, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Fc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
InChIKey: BIIHYOYHDJBOEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, 5 uM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen Streptavidin-coated Donor beads, and AlphaScreen Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 ug/ml beads.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(/N=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
InChIKey: YEDFJQFXFLQVAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 664.72, ALogP 1.87, HBA 10, HBD 2, PSA 176.14, QED 0.4
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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HZIGYJWTYPQYBQ-HNWSMCQVSA-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 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1063.23
Compound (SMILES): CCN1CCN(CCCNC(=O)COc2ccc(I)cc2)CC1
InChIKey: YQFJJOPBPPYZEU-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 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 431.32, ALogP 1.81, HBA 4, HBD 1, PSA 44.81, QED 0.5
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-NRFANRHFSA-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 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 655.64, ALogP 5.01, HBA 6, HBD 3, PSA 141.24, QED 0.16
Compound (SMILES): O=c1[nH]c(=O)n(/C(=N/O)c2ccc(F)cc2)cc1I
InChIKey: ZGPBCFMRBLACOQ-OQLLNIDSSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 375.1, ALogP 0.96, HBA 5, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C=O)c1O
InChIKey: DAQXKBWIQPMSRU-KPKJPENVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 308.8, ALogP 4.8, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: ATNAJZHNVLANKY-HRNNMHKYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 504.72, ALogP 5.31, HBA 7, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCSC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: JSSAXVFYESHMRW-ICOMDBAGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of [3H]-FK506 binding to recombinant human His6-tagged FKBP12 pretreated for 10 mins followed by [3H]-FK506 addition and measured after 1.5 hrs by microbeta scintillation counting method
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 932.23, ALogP 5.74, HBA 14, HBD 3, PSA 195.43, QED 0.17
Compound (SMILES): Cc1cc(-c2nc(F)cc3c(Nc4ccc(F)c(F)c4)c(N)oc23)ccn1
InChIKey: FEPOEMFDXGRYAN-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 370.33, ALogP 4.94, HBA 5, HBD 2, PSA 76.97, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: IBTSPUCLPNQGKI-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 356.43, ALogP 3.85, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): O=C(Nc1nc(CCCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: RLLOXIRPCGZAHM-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.47, ALogP 4.95, HBA 5, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: GJNPRCBREKXFRM-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 436.34, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCCCCN3CCN(Cc4ccccc4)CC3)cc2)COc2ccccc21
InChIKey: ZPQQIKFXVKKJLM-RMLRFSFXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 60780 nM (pChEMBL 4.21999979019165)
Descriptors: MW 510.68, ALogP 6.1, HBA 5, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)cc1
InChIKey: FASOXXGPOKVPSG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.29, ALogP 6.59, HBA 5, HBD 0, PSA 61.29, QED 0.31
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CZIUAJYDQYESNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 609.77, ALogP 2.24, HBA 11, HBD 1, PSA 115.86, QED 0.28
Compound (SMILES): Nc1nc2oc3ccc(C4=CCC5(CC4)OCCO5)cc3c(=O)c2cc1C(=O)O
InChIKey: OSKHCVGUWCGWIV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.38, ALogP 2.93, HBA 7, HBD 2, PSA 124.88, QED 0.64
Compound (SMILES): Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1
InChIKey: VMAUOSFBQMHMCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 350.42, ALogP 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CCc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: LFTMQFRCMXWVBO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): c1ccc(-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)c(CN2CCCCC2)c1
InChIKey: MDRFJUZMMFKJPQ-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 42) level after 24 hrs by ELISA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.79, ALogP 6.49, HBA 5, HBD 1, PSA 30.98, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: YCNDYCQGDCFVIA-PQXJMQMLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 4064.54
Compound (SMILES): Clc1ccc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: RTNFARMIXLCQMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 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 296.72, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NCC(C)(CO)CO)cnc12
InChIKey: XFKIGLIJPIFZQA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.49, ALogP 1.85, HBA 8, HBD 5, PSA 123.81, QED 0.38
Compound (SMILES): CCN(CC)c1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccc(C)cc1
InChIKey: LVJOSXIHDWKFCU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using STK S2 as substrate after 40 mins by HTRF assay
Measurement: IC50 = 268.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.45, ALogP 3.89, HBA 6, HBD 2, PSA 82.09, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2CCc2ccc(F)cc2)c1
InChIKey: KBYPMYYZRUNPRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 451.89, ALogP 5.12, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1
InChIKey: DHCFFPADGYZHRJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 8195 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.57, ALogP 4.2, HBA 6, HBD 2, PSA 116.37, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)c(O)cc1O
InChIKey: QASRKFNNLZSOOL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Endonuclease Activity Assay: Endonuclease activity assays were carried out in Black Costar 96-well plates. Each well contained a total volume of 100 μL comprised of: buffer (20 mM Tris, 150 mM NaCl, 2 mM MnCl2, 10 mM β-mercaptoethanol, 0.2% Triton-X100, pH=8.0), influenza PA endonuclease (25 nM) prepared from Example 1, inhibitor (various concentrations) in buffer, and fluorescent ssDNA-oligo substrate (200 nM). A single-stranded, 17-mer DNA substrate labeled with a 5′-FAM fluorophore and a 3′-TAMRA quencher ([6-FAM]AATCGCAGGCAGCACTC[TAM]) (SEQ ID NO:2) synthesized by Sigma-Aldrich was employed to measure endonucleic cleavage. Upon addition of the substrate, the change in fluorescence was measured over 45 minutes at 37° C. (excitation: 485 nm; emission 528 nm). The positive control wells contained no inhibitor for preliminary screens, and were set as an arbitrary 100% activity. Compounds that exhibited >80% inhibition at a concentration of 200 μM were re-evaluated at a concentration of 50 μM. Confirmation screens employed EGCG (Epigallocatechin 3-gallate), a previously validated inhibitor, as a positive control. The gain was set to 100 and the first 10 data points (the first 10 minutes) were excluded from the activity calculations. Dose-response curves were generated, fitted, and analyzed using Origin8 graphing software. Dose-response curves were compiled and IC50 values determined for compounds exhibiting >50% inhibition at 50 μM.
Measurement: IC50 = 6683 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.71, ALogP 2.68, HBA 3, HBD 3, PSA 69.56, QED 0.81
Compound (SMILES): CO[C@H]1OC2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]1(C)CC(=O)N1CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCOCC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC1)[C@@]24OO3
InChIKey: FJJRERLCWDCKRW-UTCXOHKZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 974.1, ALogP 6.48, HBA 16, HBD 3, PSA 235.25, QED 0.07
Compound (SMILES): O=C(O)c1ccnc(-n2nc(COc3ccccc3)cc2O)c1
InChIKey: JFEKVRDZSRWNEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 311.3, ALogP 2.25, HBA 6, HBD 2, PSA 97.47, QED 0.75
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
InChIKey: GUZDPSZLHQZPSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.59, ALogP 1.71, HBA 8, HBD 3, PSA 147.95, QED 0.34
Compound (SMILES): Cc1ncc(C)c2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: KUZUXECNCKWMEE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.74, ALogP 4.56, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): O=C(O)Cc1ccc(N(Cc2ccc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: HKTATCCIIYLNSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 (DE3) using arachidonic acid as substrate preincubated for 10 mins followed by CaCl2 and substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 507.61, ALogP 6.53, HBA 3, HBD 1, PSA 74.68, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: WTBOJVLMXJUMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 263.19, ALogP -0.14, HBA 7, HBD 2, PSA 166.67, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: OCSFTELYJDGRKC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 689.7, ALogP 6.66, HBA 11, HBD 0, PSA 128.05, QED 0.11
Compound (SMILES): N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: HNGHPNHMUJXQET-DDZLNHKNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630, ALogP 4.43, HBA 6, HBD 2, PSA 126.63, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(C(=O)O)[se]2)cc1
InChIKey: GEDYJPYOBLZQSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.21
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: OBDMVUIUOUXDHX-XUQFDIJKSA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae sialidase using Neu5Acalpha2-3GalbetapNP as substrate after 30 mins by colorimetric assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 814.81, ALogP -6.1, HBA 17, HBD 13, PSA 424.06, QED 0.04
Compound (SMILES): C[C@@H](Nc1nc(NCC(C)(C)C#N)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: YMYMOIAVHSSRHV-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 R132C 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 405.43, ALogP 4.12, HBA 7, HBD 2, PSA 99.41, QED 0.71
Compound (SMILES): Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1
InChIKey: MDDJLIRTJMWIQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of Haspin (unknown origin) after 3 hrs by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.37, ALogP 4.5, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: KWIARTGNUQEYTB-HNRHSUBBSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3451.09
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)c1C#N
InChIKey: PHXSLQUXNZUSIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 357.46, ALogP 5.25, HBA 4, HBD 1, PSA 61.84, QED 0.68
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BFKWRQVPEGSWFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (696 to end residues) using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.59, ALogP 3.82, HBA 9, HBD 2, PSA 99.92, QED 0.25
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4cccnc4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UUDARVDQIIXFAL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.44, ALogP 4.53, HBA 7, HBD 2, PSA 88.51, QED 0.52
Compound (SMILES): Oc1c(F)cc(-c2cnc3[nH]ccc3c2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: VCHSVXNNDHWXHW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.42, ALogP 4.72, HBA 4, HBD 2, PSA 61.38, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCOCC2)c2c(C)cc(=O)oc2c1
InChIKey: FYFHYFVRMWJKQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 2.51, HBA 5, HBD 0, PSA 51.91, QED 0.63
Compound (SMILES): CCN1CCc2sc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2C1
InChIKey: BSJKOBUSZMTFLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.43, ALogP 2.77, HBA 4, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: JOUBSOGKLYAZOD-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.55, ALogP 5.88, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): O=C(O)c1ccnc(-c2ncn(Cc3ccccc3Cl)c2-c2ccc(F)cc2)c1
InChIKey: VWDTXIZUIKCKPI-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 peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.83, ALogP 5.15, HBA 4, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-GHMZBOCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): C[C@@H](Nc1nc(NC2CCC(C)(C)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: WWXJVMKLAXVPDF-CYBMUJFWSA-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 7.301000118255615)
Descriptors: MW 434.51, ALogP 5.54, HBA 6, HBD 2, PSA 75.62, QED 0.62
Compound (SMILES): CC(=O)c1onc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: MZFHZRBOBFJKEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.38, ALogP 3.75, HBA 5, HBD 0, PSA 77.24, QED 0.66
Compound (SMILES): c1ccc(-c2ccc3nc(C4CCOCC4)c(CN4CCOCC4)n3c2)cc1
InChIKey: GNWGFYTXBVMGQG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 39, QED 0.69
Compound (SMILES): COC(=O)Cn1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: NHYWWXUVXKYANO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 367.36, ALogP 2.22, HBA 7, HBD 1, PSA 95.44, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-BQBZGAKWSA-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 R132C 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 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1Br
InChIKey: IZWPLSJHJACDNP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 318.17, ALogP 4.22, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2cccnc2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: HQZBZIAUNHPIAS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.31, ALogP 4.16, HBA 4, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): CC[C@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: OPJAHFPWRJDNDC-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 87.03 nM (pChEMBL 7.059999942779541)
Descriptors: MW 462.43, ALogP 3.68, HBA 6, HBD 2, PSA 98.24, QED 0.43
Compound (SMILES): Nc1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: UJCGSVDVRDOQKA-NYMASUJMSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated with substrate for 15 mins and measured every min for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.42, ALogP -2.55, HBA 11, HBD 7, PSA 213.28, QED 0.21
Compound (SMILES): CCn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)cn1
InChIKey: FAHAOJZACIEPIU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.49, ALogP 0.8, HBA 8, HBD 1, PSA 107.99, QED 0.64
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-n1c(C)nc2cnccc21
InChIKey: VNGSAFKJOYCSHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.39, ALogP 4.97, HBA 6, HBD 0, PSA 65.97, QED 0.46
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1Br
InChIKey: VCGWROPGXPEYJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 282.1, ALogP 1.94, HBA 4, HBD 1, PSA 68.01, QED 0.91