lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCc2c(COc3ccc(C(F)(F)F)cc3Cl)cccc21
InChIKey: HZHVMSRIFIKRDO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.74, ALogP 4.22, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1nc(N)c2ccn([C@@H]3C[C@@H]4[C@H](Cc5ccc6cc(F)c(N)nc6c5)CC[C@]4(O)[C@H]3O)c2n1
InChIKey: JHJQPAFXPYGBCF-BKALFXMLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 462.53, ALogP 2.9, HBA 8, HBD 4, PSA 136.1, QED 0.37
Compound (SMILES): COc1ccc(-c2ncc(C(=O)N[C@H]3C[C@@H](N=C=S)C3)o2)cc1
InChIKey: GOVTVYFUWGGZMM-TXEJJXNPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.38, ALogP 2.71, HBA 6, HBD 1, PSA 76.72, QED 0.67
Compound (SMILES): Nc1cccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1
InChIKey: NRYGMWXTJZDPLB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.27, ALogP 3.26, HBA 4, HBD 4, PSA 104.45, QED 0.33
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(NC(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JAJSWGIEWHNDSO-JAZUPRQQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 613.88, ALogP 7.12, HBA 4, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3cccc(Cl)c3)cccc21
InChIKey: OQHRGQKGSVATEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)c1nnn[nH]1
InChIKey: YTSLZGYWUOVFMW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 399.81, ALogP 4.07, HBA 5, HBD 2, PSA 96.7, QED 0.54
Compound (SMILES): CCc1c2cc(-c3ccnc(Nc4ccc5c(N6CCOCC6)c(C(C)=O)c(=O)oc5c4)n3)ccc2nn1C
InChIKey: JJEJNNOEHSRLAW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.58, ALogP 4.48, HBA 10, HBD 1, PSA 115.38, QED 0.25
Compound (SMILES): CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: QFFNQOMACOFGOX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 368.43, ALogP 2.58, HBA 5, HBD 5, PSA 105.58, QED 0.44
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(Cl)cc3)coc2c1
InChIKey: DLSDTGKBXANRIC-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed type inhibition of human recombinant MAO-B by Lineweaver-Burk plot analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QWSOMDIYNCKXOO-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 575.33, ALogP 0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C)nc2)n3C)C1
InChIKey: XDEGVBQMIAIWOQ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 2.16, HBA 7, HBD 1, PSA 88.83, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CC8(CN7C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO8)[nH]6)cc5)cc4)[nH]3)N2C1=O
InChIKey: PYADIRWBEZFPNH-QHXJBBBQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 794.91, ALogP 5.47, HBA 10, HBD 4, PSA 193.1, QED 0.17
Compound (SMILES): NC[C@H](NC(=O)Cc1ccc(OCC2CCCCC2)cc1)c1ncc(CO)s1
InChIKey: DPJQMRDITZLXEO-IBGZPJMESA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.55, ALogP 2.95, HBA 6, HBD 3, PSA 97.47, QED 0.6
Compound (SMILES): c1cc2c(cc1-c1nnc(SSc3nnc(-c4ccc5c(c4)OCO5)[nH]3)[nH]1)OCO2
InChIKey: JWIMVPADWPYPEK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 85.81 nM (pChEMBL 7.070000171661377)
Descriptors: MW 440.47, ALogP 3.51, HBA 10, HBD 2, PSA 120.06, QED 0.45
Compound (SMILES): C#CCCCCC(=O)N(Cc1cc(F)c(F)c(F)c1)C(C(=O)NC(C)(C)C)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: GLCVEDUJKHROJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PMDM6-F from GST-tagged human recombinant MDM2 (1 to 118 residues) expressed in Escherichia coli incubated for 0.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 604.07, ALogP 6.59, HBA 4, HBD 2, PSA 91.5, QED 0.11
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(Cl)c(Cl)c3)C1)C2
InChIKey: KKKBXIIEVRUESI-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 385.25, ALogP 2.61, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIKey: MGWKNFSOFRTXCS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: CGGZLVKZEXMSBK-SFTDATJTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 539.59, ALogP 0.34, HBA 8, HBD 3, PSA 163.87, QED 0.27
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CC1)c1ccc(Cl)cc1
InChIKey: QRVCBXJJZOUQRP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 397.86, ALogP 3.82, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnc(NCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
InChIKey: RUAVAAXWRAUNAC-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to recombinant N-terminal His-tagged CASK (1 to 337 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.45, ALogP 4.49, HBA 6, HBD 3, PSA 99.25, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2cccc(Cl)c2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: WJDFQVQZUNCBGA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)c2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: POYAREGLPUZENY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.09, ALogP 3.81, HBA 5, HBD 4, PSA 115.31, QED 0.47
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2ncccc2C(N)=N1
InChIKey: UAMUKIYPLKMANJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): Cc1cc(F)c(F)cc1OCc1cccc(C(=O)O)c1
InChIKey: HYBDYLAAORNZBK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.25, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CN(C)C(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: FWWKVXGOEROHEC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.67, HBA 6, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: WYFIHMKPTDEJID-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.69, ALogP 3.86, HBA 9, HBD 2, PSA 140.64, QED 0.3
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c3CCN(C)C4=O)sc2c1
InChIKey: NOTHFZDPJVJZMD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.88, ALogP 4.56, HBA 4, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CSc1nsc(NC(=O)c2sc3ncccc3c2Cl)n1
InChIKey: VHMQRJMFRLUXCX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 342.86, ALogP 3.78, HBA 7, HBD 1, PSA 67.77, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cc1
InChIKey: UEYMPFIJSRVLDX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.5, ALogP 3.12, HBA 8, HBD 2, PSA 96.68, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2Cl)c2ncn(C)c(=O)c2c1
InChIKey: TXHUYVVPVRLMCB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.19, ALogP 4.22, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): C=CCc1c(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)oc(=O)c2cc(F)ccc12
InChIKey: DTGJBKHONPOEAO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 449.5, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.4
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: WCXZTJJFOZNHMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3C(=O)O)c2C1
InChIKey: IURFCPQVOWTKRS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 505, ALogP 6.13, HBA 6, HBD 1, PSA 89.26, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)C3)[C@H](C)C1
InChIKey: ZSNXBNRGUSLQCO-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.05, ALogP 3.27, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cncc(C(F)(F)F)c2)[C@@H]1C
InChIKey: XBMFQAVLYZOICP-JMQGSBJISA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 621.62, ALogP 6.39, HBA 8, HBD 1, PSA 117.98, QED 0.24
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3cncnc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: VRCOOIIGTKBESS-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 557.61, ALogP 4.93, HBA 6, HBD 3, PSA 136.3, QED 0.22
Compound (SMILES): Cc1cn(C2CCN(Cc3ccnc(Oc4ccccc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: LEJIPPVFEDCWQJ-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): COc1ccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: XFWWVOBRRAOJSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: AJHZEYSQHXGBRL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 380.76, ALogP 5.52, HBA 5, HBD 2, PSA 59.07, QED 0.61
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(F)cc3F)n2)CC1
InChIKey: MHGKBBQGVRMHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Agonist activity at 5HT1F receptor (unknown origin) expressed in HEK293 cells measured after 60 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 361.37, ALogP 4.02, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C(C)C
InChIKey: FXJUPHJKNJRARY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.6, ALogP 4.85, HBA 7, HBD 0, PSA 83.31, QED 0.53
Compound (SMILES): CC(C)C(C(=O)Nc1ccc2c(c1)ncn2C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: VFQCDAIXGKKBRB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 468.53, ALogP 5.6, HBA 4, HBD 2, PSA 79.78, QED 0.35
Compound (SMILES): Cc1cccc(Cn2c(CN3CCN(C(=O)C(C)C)CC3)nc3ccccc32)c1
InChIKey: XMBDDOKFMMUWQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.53, ALogP 3.69, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIKey: HAEFFGHWBBJGHJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.36, ALogP 3.76, HBA 4, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): O=C(C[C@H](CCO)c1ccc(Cl)cc1)NO
InChIKey: QBLNQHDMSLPBCU-VIFPVBQESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 243.69, ALogP 1.7, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): ONCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: QWNHLJVYPVJADK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 4.93, HBA 7, HBD 3, PSA 92.44, QED 0.32
Compound (SMILES): O=C(NO)c1cc(F)c2c(c1)CCn1cccc1-2
InChIKey: RBFIROPBYMAWDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 as substrate incubated for 5 hrs by Calmer endpoint assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 246.24, ALogP 1.97, HBA 3, HBD 2, PSA 54.26, QED 0.6
Compound (SMILES): Nc1nc(C2CCN(CC(=O)N3CCOCC3)CC2)cn2c1nc1ccccc12
InChIKey: CBHYWRDYEPUUPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 1.5, HBA 7, HBD 1, PSA 88.99, QED 0.72
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C(C)=C(\C)C(C)CCCO
InChIKey: JETBAJWGTJILJO-WNBKNDGGSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 408.97, ALogP 5.89, HBA 4, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): Cc1c(Cc2ccc(F)c3ccncc23)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: XRSMJLXOSQVNPY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.35, ALogP 3.69, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): COc1ccc(C(N)=O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: NANZUJJGBSAWIF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.51, ALogP 2.81, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): Cc1ccsc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: DCBOUGQYASVENA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.9, ALogP 3.88, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIKey: VGUPCSUIDCCDNR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.97, ALogP 5.19, HBA 5, HBD 0, PSA 61.19, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: XIUACKVOZPGGAY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 0.417 nM (pChEMBL 9.380000114440918)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: LYWPHBLBRYXQSJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 339.4, ALogP 2.25, HBA 4, HBD 3, PSA 95.66, QED 0.59
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)CO
InChIKey: NAUSRYRAXPEZMB-IGOFHWAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 519.58, ALogP 4.78, HBA 4, HBD 2, PSA 51.73, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(F)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: YPHCXNGDVWQSAV-UJONTBEJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.48, ALogP 3.95, HBA 6, HBD 2, PSA 80.26, QED 0.76
Compound (SMILES): O=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: MENORBCLSJFJMJ-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 604.76, ALogP 5.43, HBA 10, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: KBBCHEKRKFYPBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.12, ALogP 3.3, HBA 4, HBD 1, PSA 84.71, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MLCFZENIQJYRSR-JGWBTNRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1636.89
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIKey: ABMHADFXETUEKB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.57, ALogP 3.67, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): O=C(CC1CCNCC1)c1cc2ccccc2[nH]1
InChIKey: HDKBMEQXMMFRRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by MAO-Glo assay
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 242.32, ALogP 2.74, HBA 2, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(Cl)c5)s4)cnc3c2)cn1
InChIKey: JGDCBWHESDAKNG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): Cc1nn(-c2ccccn2)c(O)c1Cc1ccccc1
InChIKey: SDFZXSSLWDZKHE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 265.32, ALogP 2.87, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: XFQOEJIXBACLQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 486.51, ALogP 4.82, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CN5CCOCC5)cc4c3N(C)C2=O)c1F
InChIKey: XSNHNDWDZPRWCO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 473.48, ALogP 3.27, HBA 6, HBD 1, PSA 83.16, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)N(C)Cc2ccccc2)cc(CCCCC)cc1OC(=O)N(C)Cc1ccccc1
InChIKey: XHLSEWKDCGFEGX-SZAHLOSFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 608.82, ALogP 9.7, HBA 4, HBD 0, PSA 59.08, QED 0.15
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@H]4CCCN(C)C4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RPXUPQNHYGEYEU-BIHRQFPBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccc(S(F)(F)(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QJRFBKJYGKPVAB-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 633.38, ALogP 1.82, HBA 10, HBD 6, PSA 213.13, QED 0.13
Compound (SMILES): CC(C)[C@@H](NC(=O)C[C@H](CCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@H](C)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(N)=O
InChIKey: QHYFNOMOXOLGSG-XVYDMSAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2216.54
Compound (SMILES): O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)C1CCCN(C(=O)[C@H]2C[C@@H]3CC[C@H]2O3)CC1
InChIKey: BPFXGFIUYTXZRN-SHFWLMCQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 452.56, ALogP 1.62, HBA 7, HBD 1, PSA 92.07, QED 0.76
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: PTJBMQVUHYZJLN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 393.43, ALogP 3.81, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: MXQGKTBZUCZLKG-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(F)F
InChIKey: WLUXMXKQQBSRPQ-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.52, ALogP 5.33, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): O=C(NC[C@@H](O)CO)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: OTOWFWRMDRNHJD-OAHLLOKOSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 475.44, ALogP 3.01, HBA 5, HBD 3, PSA 85.69, QED 0.36
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)csc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: PKJTVQJCYWTEFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): C=CCOc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: UIQYQRKNGHCGTO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.33, ALogP 3.02, HBA 6, HBD 3, PSA 109, QED 0.48
Compound (SMILES): O=C(c1ccc(Sc2ccc(Cl)cc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: JYHXPJNYGXYAFN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 451.98, ALogP 5.93, HBA 4, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCCN3c2ccnc(C(F)(F)F)n2)CC1)c1ccc(F)cc1
InChIKey: LJWSQXCSHAHBJB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 457.43, ALogP 4.53, HBA 5, HBD 1, PSA 71.01, QED 0.58
Compound (SMILES): CCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@H](C)C1
InChIKey: RFQYUCNHWNYTNR-CZUORRHYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.45, ALogP 1.95, HBA 6, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: UGPLVKHFTDOSOG-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 539.52, ALogP 3.11, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1ccc(F)cc1
InChIKey: YAFAALVGWDQOMB-INDMIFKZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.42, ALogP 2.08, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(=O)NO)ccc2OC)cc1
InChIKey: OJGGPIKUTJXGPJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 316.31, ALogP 2.08, HBA 5, HBD 3, PSA 96.89, QED 0.58
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(O)cc1
InChIKey: KRPDYLKULGGOLZ-QKDODKLFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of PTL (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 474.68, ALogP 7.74, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): O=C(NC[C@@H](O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: DVTCXDODJXXURJ-RUZDIDTESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.51, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: GAXWJRUXKUURPL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)ccc3cc(C(=O)O)c(=O)n1c23
InChIKey: XMQUOXNOZPUALZ-WCQYABFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.42, ALogP 1.97, HBA 6, HBD 2, PSA 97.79, QED 0.86
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: AXRWHJLREPYJJM-JMQQQMJGSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1168.43
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5nccnc5c4)c3Cl)nsc2c1
InChIKey: LNRXPOPYJUQHLA-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.99, ALogP 4.84, HBA 8, HBD 4, PSA 120.26, QED 0.24
Compound (SMILES): COC(=O)c1c(C)cc(O)c(C/C=C(\C)CCCC2=C/C(=C\C(C)(C)O)OC2=O)c1O
InChIKey: LGMYKTHBAQWEFG-IZLFASKTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced aggregation amyloid beta (1 to 40) (unknown origin) incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 430.5, ALogP 3.99, HBA 7, HBD 3, PSA 113.29, QED 0.42
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CNC(CO)CO
InChIKey: ZMPBWSLIIVVWQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.76, ALogP 4.21, HBA 8, HBD 6, PSA 123.44, QED 0.12
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC1=O
InChIKey: AQIBPHRRCXLKQP-ZLQWOROUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 766.88, ALogP -2.96, HBA 12, HBD 9, PSA 303.18, QED 0.1
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIKey: RXPRVDHTUVMMTP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 4745 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.44, ALogP 2.72, HBA 10, HBD 2, PSA 122.81, QED 0.4
Compound (SMILES): Cc1cc(-c2nn(C)cc2Cc2cccs2)nc(N)n1
InChIKey: LWLXLTBEEMFFDV-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.38, ALogP 2.42, HBA 6, HBD 1, PSA 69.62, QED 0.8