lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
InChIKey: HDHDRYYOVSZQDD-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 264.28, ALogP 3.24, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(N/N=C/c1cccn1CCCN1CCCC1)Nc1ccc(Oc2ccnc3[nH]ccc23)cc1
InChIKey: DKQUAMYLUBADJD-VUTHCHCSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 471.57, ALogP 4.8, HBA 6, HBD 3, PSA 99.57, QED 0.24
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
InChIKey: ZTMGKGCJGHBZPP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.72, ALogP 5.71, HBA 8, HBD 1, PSA 60.42, QED 0.33
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cc(F)cc(F)c1
InChIKey: VLOYAVOIPFPJLB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.29, ALogP 2.97, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): N#Cc1ccc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1
InChIKey: MMKDIMGMOCXHAH-RUZDIDTESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.51, ALogP 3.65, HBA 4, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)c3oc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: VJYBWFQVAMOWPR-IZZDOVSWSA-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 = 51280 nM (pChEMBL 4.289999961853027)
Descriptors: MW 401.42, ALogP 5.18, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccccc2C#N)CC1
InChIKey: MDUZWIJRKHXZKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.55, ALogP 4.08, HBA 7, HBD 0, PSA 86.78, QED 0.3
Compound (SMILES): CCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WDCMHPISISROIC-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.51, ALogP 5.05, HBA 3, HBD 1, PSA 74.68, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIKey: SOUHOZAOAMAEFT-YZDREFLHSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 342.39, ALogP 2.83, HBA 5, HBD 0, PSA 69.67, QED 0.57
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: UKLIXPBKMUXGFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.44, ALogP 1.66, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: LLFAXSSORGJAAB-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 733.75, ALogP 6.67, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
InChIKey: JSQUQLVMYFGJGM-IBGZPJMESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.42, ALogP 1.27, HBA 9, HBD 5, PSA 133.04, QED 0.36
Compound (SMILES): O=C(N1CCCC[C@@H]1COCc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: DBUUMNUVDZLXOD-AREMUKBSSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.56, ALogP 5.65, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)c1
InChIKey: BVQVPTIQQGCNPN-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 537.06, ALogP 6.29, HBA 5, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: YXDULAMXNTXTPM-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 5.39, HBA 8, HBD 1, PSA 128.08, QED 0.29
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2-c2ccccc2O)[C@H]1c1ccccc1
InChIKey: CUZOJEWNJDFTBQ-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.52, ALogP 5.86, HBA 4, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CN(C)CC#Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: IXIDBGUSMRFEAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.34, ALogP 1.53, HBA 6, HBD 2, PSA 109.66, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1C
InChIKey: RCQWYHXWMACQHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.47, ALogP 2.87, HBA 7, HBD 1, PSA 102.66, QED 0.53
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1
InChIKey: NBFQZZXPJYKQDP-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 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Clc1ccc(Nc2ncc3c(n2)-c2cnc(Nc4ccccc4)nc2CC3)cc1
InChIKey: TZAPLPRIKCVWPC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 400.87, ALogP 5.17, HBA 6, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(N3CCC3)n2)n1)C1CC1
InChIKey: HSMKSLUXGRHQJU-ZIAGYGMSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: 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 379.51, ALogP 3.56, HBA 7, HBD 2, PSA 78.86, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C
InChIKey: BFDJDPNQJQQGDI-ATVHPVEESA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of Neisseria meningitidis LgtC using UDP-Gal donor substrate incubated for 20 mins by malachite green reagent based colorimetric method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 276.34, ALogP 3.8, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): COc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N(C)C)nc2cc1O
InChIKey: LYJFFSMMLGOPHE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 403.48, ALogP 2.47, HBA 8, HBD 1, PSA 91.26, QED 0.84
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNCC3)n2c1)S(C)(=O)=O
InChIKey: RXYGWGHYYYKMCJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.97, ALogP 2.46, HBA 6, HBD 1, PSA 69.95, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H]1CCc2ccc(-c3cn4c(n3)CCC4)cc21
InChIKey: HLGZWOPKLXYBFI-HXUWFJFHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: 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 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.35, ALogP 5.15, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1
InChIKey: KEGNDIGJIMTBJP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 216.24, ALogP 1.48, HBA 3, HBD 1, PSA 54.86, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: ZQXYJRUCSPIKLC-UHFFFAOYSA-N
Target: Steroid 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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.5, ALogP 4.34, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: HZSQTEMCTXEJIS-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 448.65, ALogP 5.78, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): Cc1cc(OCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2c(C)cc(=O)oc2c1
InChIKey: VAALWXYWGJTTEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.39, ALogP 5.31, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): O=C(O)c1ccc(N(CC2CCCCC2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: SVKNAYOOGSAFAP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.57, ALogP 5.95, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)no2)cc1
InChIKey: RERCUEHKCXRVFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)O[C@@H]3C[C@H](OC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)C[C@@H]32)cc1
InChIKey: ZCTIWAVCVCDOIV-MYOWWLDYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 681.81, ALogP 4.61, HBA 9, HBD 2, PSA 143.94, QED 0.25
Compound (SMILES): Clc1ccc(-c2nc3ccc(N4CCOCC4)cn3c2CN2CCOCC2)cc1
InChIKey: RZAHZXYJOUWAQH-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 412.92, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DWIWENVDCJRZAM-HJIQGPIZSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.23, ALogP -2.41, HBA 10, HBD 6, PSA 213.13, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CCOCC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: IGOMMJVCVUJHOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.98, ALogP 5.08, HBA 7, HBD 2, PSA 102.17, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)cc1
InChIKey: SMHSUEHWZGQAFK-CQDKDKBSSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human PSMA using [3H]NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation method
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.44, ALogP 1.24, HBA 5, HBD 6, PSA 182.13, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1
InChIKey: PKMQNYDZVVSEQH-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.55, ALogP 3.58, HBA 5, HBD 2, PSA 91.64, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: RFBMTEMJWRNYFW-NXEZZACHSA-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 382.39, ALogP 2.96, HBA 7, HBD 3, PSA 95.85, QED 0.68
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)n1
InChIKey: IBLNAEBUPYPUGD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 318.42, ALogP 4.46, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: JNPFSSUKWHPBKE-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 388.45, ALogP 1.49, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(NS(=O)(=O)C4CC4)cn23)CC1
InChIKey: NDLAYTHRPYKDAB-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 488.01, ALogP 3.22, HBA 6, HBD 1, PSA 87.02, QED 0.58
Compound (SMILES): Oc1ccc(C2=NN(c3ccccc3Cl)C(c3ccccc3Cl)C2)cc1
InChIKey: GALAFWAPVLZSMM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCOC3)CC1)cn2C
InChIKey: KHGOSYUXMMBUFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.56, ALogP 3.75, HBA 6, HBD 1, PSA 100.25, QED 0.62
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: OTUPPSYFLGZFSB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.61, ALogP 4.71, HBA 7, HBD 1, PSA 62.75, QED 0.55
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(\C)[C@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: BFWRMDLGCDPIDE-PWRNQFLYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 949.24, ALogP 7.28, HBA 12, HBD 4, PSA 201.99, QED 0.13
Compound (SMILES): COc1cccc2c1nc(N)n2-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
InChIKey: HYPNFTCJDZFTMY-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.54, ALogP 1.67, HBA 10, HBD 1, PSA 125.46, QED 0.61
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)NC2CC2)C1
InChIKey: DBBWIDAPCWHNHG-OLZOCXBDSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.41, ALogP 4.55, HBA 2, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: VAHYYZOSFBQFIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 1856.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 403.53, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: VXRYLBWUODLCCR-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.38, ALogP 4.13, HBA 9, HBD 2, PSA 117.23, QED 0.5
Compound (SMILES): Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)on1
InChIKey: JXROTDVXUCWZRJ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 404.45, ALogP 0.88, HBA 8, HBD 1, PSA 116.2, QED 0.67
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@H](O)[C@H]3NCC2
InChIKey: KFMXRGXNQZECTP-IRXDYDNUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.35, ALogP 2.6, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): COCc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: QLYHUACECRVCAV-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 348.83, ALogP 5.47, HBA 3, HBD 0, PSA 26.53, QED 0.49
Compound (SMILES): CC1=C(C(=O)OC2CCCCC2)C(c2cccc(C#N)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: DUHMGVCDFXYYIE-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 418.54, ALogP 5.04, HBA 5, HBD 1, PSA 79.19, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C)ccc2OCc2ccccn2)cc1
InChIKey: QDROWQCJSOJPJP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.38, ALogP 4.64, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: PTBSOPAPZKMBJQ-GZBSRTKYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 825.96, ALogP 5.83, HBA 8, HBD 6, PSA 184.19, QED 0.07
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)[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XWKCVNOYGNRYML-GONAQTSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 4064.54
Compound (SMILES): CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: AZLFILGKOIYJTB-HAAWTFQLSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.43, ALogP 4.03, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
InChIKey: PKPSCWYGVJWONR-OISKDISKSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 N-terminal domain capsid protein by surface plasmon resonance
Measurement: Kd = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.61, ALogP 3.06, HBA 7, HBD 1, PSA 112.41, QED 0.32
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ncc(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: MGPOUFHDWGXHDI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.49, ALogP 5.19, HBA 4, HBD 2, PSA 84.23, QED 0.45
Compound (SMILES): COc1ccc(OCC2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIKey: XPJKBJZWXNNWSY-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 377.42, ALogP 2.12, HBA 6, HBD 0, PSA 74.3, QED 0.77
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
InChIKey: IFAXJYHBQSLMLL-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 402.36, ALogP 4.24, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1
InChIKey: KQTYTUYLMXNKGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 387.49, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): COc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(Cl)ccc43)CC2)c(Cl)c1Cl
InChIKey: IJNCAHCJZILEQW-ZDGMYTEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 510.89, ALogP 6.51, HBA 3, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CNCC3)c1
InChIKey: GXBBCNAVTVALHI-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 358.44, ALogP 4.18, HBA 4, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1cc2c(=O)n([C@@H]3CCNC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: ARRHDJRSGSJIJL-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 176.3 nM (pChEMBL 6.75)
Descriptors: MW 364.41, ALogP 2.58, HBA 6, HBD 2, PSA 81.17, QED 0.55
Compound (SMILES): O=P(O)(O)C(O)(CCNc1ncc2ccccc2n1)P(=O)(O)O
InChIKey: RLFUFEIFAJXIDM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mins followed by substrates addition and measured after 1 hr by colorimetric method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 363.2, ALogP 0.43, HBA 6, HBD 6, PSA 173.1, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncc3c(n2)-c2cnc(SC)nc2CC3)cc1
InChIKey: WREXZVXMUQETFX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.47, ALogP 3.67, HBA 8, HBD 1, PSA 89.89, QED 0.4
Compound (SMILES): N#Cc1c(N)n(CC(N)=O)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: RENJWONWHHGEMN-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.39, ALogP 1.27, HBA 7, HBD 4, PSA 162.18, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIKey: FMSFDQOAINSAON-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 = 384.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.84, ALogP 3.81, HBA 6, HBD 2, PSA 88.38, QED 0.5
Compound (SMILES): CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([N+](C)(C)Cc3ccccc3)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey: INSBWMVLALUTDB-JJTCJBGYSA-O
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human EC17 cell-derived FTase using recombinant GST-tagged H-Ras/(3H)-FPP as substrate incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 903.01, ALogP 4.87, HBA 15, HBD 4, PSA 213.81, QED 0.12
Compound (SMILES): Oc1ccc(-c2n[nH]cc2-c2ccc(Cl)c(Cl)c2)c(O)c1O
InChIKey: XHBYIFVQJMWGKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.16, ALogP 4.17, HBA 4, HBD 4, PSA 89.37, QED 0.53
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cl)cc2)n1
InChIKey: MVKDAFKALXUDKT-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.88, ALogP 4.29, HBA 5, HBD 3, PSA 91.32, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc2cccnc2n(-c2ccc(F)cc2)c1=O
InChIKey: CQCVNKBXWWKFDO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 8.53 nM (pChEMBL 8.069999694824219)
Descriptors: MW 491.48, ALogP 5.45, HBA 6, HBD 2, PSA 101.9, QED 0.33
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)cc1
InChIKey: SBCRCLIJOOHXNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.32, ALogP 4.37, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CC2CC(C1)N2C(=O)c1cc(F)ccc1Cl
InChIKey: MJFJLDQHFLELII-XUNZJTMSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.97, ALogP 4.44, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc21)c1ccccc1
InChIKey: VFZLWUULODCCIQ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.32, ALogP 5.15, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccnc2)CC12CC2
InChIKey: MUGXUBLUVDIGGY-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.41, ALogP 2.09, HBA 5, HBD 1, PSA 78.01, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: GUKLXGBVIZNLMF-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.32, ALogP 1.37, HBA 4, HBD 1, PSA 80.31, QED 0.77
Compound (SMILES): Oc1cncc(Cc2cnc(-c3ccccc3)s2)c1
InChIKey: MIMMOOJUWICBMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 268.34, ALogP 3.5, HBA 4, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: WCGKVETXIRUCNS-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to recombinant C-terminal His6-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in expressed Escherichia coli Rosetta by ITC assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 403.31, ALogP 5.11, HBA 3, HBD 2, PSA 61.02, QED 0.64
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cncc(Cl)n3)n2)C1
InChIKey: RZIGAQYBYPZUMX-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 431.83, ALogP 4.18, HBA 7, HBD 2, PSA 88.51, QED 0.69
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2cc[nH]c2c1
InChIKey: VFHKIYNICMZDSO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 88110 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.28, ALogP 3.01, HBA 2, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): O=Cc1ccc(C(=O)O)s1
InChIKey: VFEAMMGYJFFXKV-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 156.16, ALogP 1.26, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cnc(C(F)(F)F)nc1-c1ccc(OC)c(OC)c1
InChIKey: FPFMHWUPGYRXFL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.37, ALogP 3.66, HBA 5, HBD 0, PSA 64.55, QED 0.76
Compound (SMILES): CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(N)n3)s2)CC1
InChIKey: QNCFIRBTWRLNBI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.57, ALogP 3.06, HBA 8, HBD 1, PSA 102.07, QED 0.68
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(=O)N(C)C)c34)CC2)CC1
InChIKey: STJUSJGKAHZUHK-GUDVDZBRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.61, ALogP 2.42, HBA 8, HBD 1, PSA 95.31, QED 0.69
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1
InChIKey: MOSADMOJFKTQEP-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 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.39, ALogP 1.66, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccn(Cc4ccccc4)n3)ccc21
InChIKey: WKCHFLRJJQXOQN-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.47, ALogP 2.23, HBA 6, HBD 1, PSA 92.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: DGQJULYQJCOKSF-OORIHMLWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 578.59, ALogP 7.49, HBA 4, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): CN(C)Cc1ccc(-c2c[nH]c(=O)c(N)c2)cc1
InChIKey: JGAZGCRIIOXDNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 367300 nM (pChEMBL 3.440000057220459)
Descriptors: MW 243.31, ALogP 1.69, HBA 3, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3Cc4cc(Br)cc(Br)c4C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: OLURZMKGUXLJTI-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 7.300000190734863)
Descriptors: MW 634.25, ALogP 6.66, HBA 6, HBD 2, PSA 75.62, QED 0.31
Compound (SMILES): COc1c(F)cccc1OC1CN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: NWXSSYQBQSXZIY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 381.38, ALogP 2.01, HBA 6, HBD 0, PSA 74.3, QED 0.79