lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)cc2)c1
InChIKey: ZZLLQSNFRDLLFM-IZAXUBKRSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition 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, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is 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 are 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 is 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 is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.43, ALogP 4.51, HBA 4, HBD 0, PSA 30.82, QED 0.58
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: DSLVDHMVWZDRGC-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.45, ALogP 3, HBA 7, HBD 4, PSA 145.94, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2F)CC1
InChIKey: VFSHJPCTGIFIEX-ZRGWGRIASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.91, ALogP 5.37, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: RPVKNBRFRTVRGO-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 586.8, ALogP 5.41, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 138.17 nM (pChEMBL 6.860000133514404)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: OPBAMOFLGMAYSS-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse 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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1125.41
Compound (SMILES): Cc1cc(C)c(N)cn1
InChIKey: SHSQTJRJQHPJRQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Binding affinity to UHRF1 Y188A/Y191A double mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccc(F)cc1
InChIKey: BZZPAUKEVRRZOX-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.38, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: GTNBQRBBZZVNOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)N(Cc1ccc(C(=O)NO)cc1)CCCC2
InChIKey: ZPDJOGLRMYEITN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 356.42, ALogP 3.17, HBA 5, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
InChIKey: XSONJYMNNFECBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 534.62, ALogP 5.24, HBA 8, HBD 3, PSA 129.37, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIKey: XDXFTCHYIRIKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 368.44, ALogP 1.14, HBA 5, HBD 2, PSA 123.4, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccccc4)[C@@]2(C)C3)cc1
InChIKey: WZLSYKQRHBXSKA-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 5.66, HBA 3, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(C3CCCC3)c2=O)nc1
InChIKey: SAIJSXPUPZBTMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 668.77, ALogP 4.49, HBA 11, HBD 1, PSA 127.48, QED 0.29
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(OCCO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIKey: GCDRVAIZUBXMFH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.41, ALogP 3.31, HBA 8, HBD 3, PSA 127.08, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CCC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IYNZGMDJLZORCW-YSZDWGKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 623.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.75, ALogP 6.3, HBA 5, HBD 1, PSA 42.96, QED 0.43
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(C(=O)NC5CCOCC5)cc4)nc32)n1
InChIKey: JSOGYNPOXPTXNN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.54, ALogP 3.83, HBA 8, HBD 3, PSA 114.19, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(O[C@H]3C[C@@H](N=C=S)C3)cc2)cc1F
InChIKey: YJVKTTANAVOQRA-FZNQNYSPSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition 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, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is 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 are 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 is 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 is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.4, ALogP 4.51, HBA 4, HBD 0, PSA 30.82, QED 0.6
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Oc4cccc5c4CNC5)c3)n2)c2nn[nH]c2n1
InChIKey: HJQUGIXWUNPAOH-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.5, ALogP 3.17, HBA 8, HBD 3, PSA 119.56, QED 0.37
Compound (SMILES): O=C(CC(CC(=O)Nc1ccccc1O)c1ccc(Cl)cc1Cl)NO
InChIKey: AINMNVYEIUFMJF-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.23, ALogP 3.71, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): Cc1nn(C)c(Cl)c1Cc1noc(-c2sc3nc(C(F)(F)F)ccc3c2C)n1
InChIKey: QTTFLWHGYVUDOV-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 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.84, ALogP 4.96, HBA 7, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: YJZKPXQCASVSAI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells by Dual-Glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.34, ALogP 4.43, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): COc1ccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: FPSBFLHMTYZRIP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): CC(C)NC(CO)c1cc(F)c(N)c(C#N)c1
InChIKey: USZKQOWIOHELQY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as increase in cAMP accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 237.28, ALogP 1.31, HBA 4, HBD 3, PSA 82.07, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1
InChIKey: SZRSVAZVGPOQDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.31, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)Nc2ccccc2)ccc1O
InChIKey: PBRBOZMXARYISY-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.38, ALogP 2.56, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(NCCc1ccc(N2CCCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: DZPYTGIRCMVVIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition of CP55940-stimulated [35S]GTPgammaS binding incubated for 60 mins by [35S]GTP-gammaS binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.89, ALogP 4.69, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-UTRMSSBJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: LHRRQCPVFVGKNY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 382.45, ALogP 3.2, HBA 4, HBD 3, PSA 100.19, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(F)c2)n3C)C1
InChIKey: WWRQGEFWPVTBSK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.43, ALogP 2, HBA 8, HBD 1, PSA 98.06, QED 0.7
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4[nH]3)CN2)c1O
InChIKey: JHSBXLBFVPKGAF-VQTJNVASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.797 nM (pChEMBL 9.100000381469727)
Descriptors: MW 543.06, ALogP 3.79, HBA 6, HBD 5, PSA 124.71, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2ccnc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HJOMKCKCPKGETQ-JMQGSBJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.62, ALogP 6.39, HBA 8, HBD 1, PSA 117.98, QED 0.24
Compound (SMILES): CNC(=O)[C@H](C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: CZOTVKAOVGNSQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.58, ALogP 5.85, HBA 4, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): COc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: WUZZYGJHJAEWDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UBLFFLGXRLXSOW-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 5.88, HBA 5, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(C)cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)n1
InChIKey: XZOXFDNXNUDTJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.22, ALogP 3.42, HBA 6, HBD 3, PSA 105.24, QED 0.41
Compound (SMILES): CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(Cl)cc1
InChIKey: BRVHTHJIFYTNJL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.79, ALogP 2.32, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccccc12
InChIKey: NOFKROBSSXMMGR-SEZITJJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based scintillation counting method
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 483.57, ALogP 3.01, HBA 5, HBD 4, PSA 97.82, QED 0.43
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)c(C(N)=O)n1N
InChIKey: PENAJAQLAALQQB-KRWDZBQOSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.96, ALogP 2.9, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: ZRQMUCDHVVOENY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 326.47, ALogP 1.77, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(C)cnc34)sc2c1
InChIKey: KBPDHFGQIXJXCU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 371.85, ALogP 4.18, HBA 6, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)CN1CC(C(N)=O)Oc2ccccc21
InChIKey: RUWKSMFFLIUJGB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (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 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 292.33, ALogP 1.08, HBA 5, HBD 1, PSA 81.86, QED 0.84
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(C5CCCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: FUKYTTWUNYCSJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 671.75, ALogP 4.93, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOC/C=C\COc3cccc2c3)cc1OC
InChIKey: MDPYBQRKSBXYSJ-QCXYFFPESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)CCCN5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: LUWWXWHRTMTBOH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 558.71, ALogP 4.1, HBA 9, HBD 3, PSA 123.22, QED 0.24
Compound (SMILES): COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)nc3)C2=S)cnc1C#N
InChIKey: BENAQGXYNPWMPR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 478.58, ALogP 2.89, HBA 8, HBD 0, PSA 94.82, QED 0.6
Compound (SMILES): N#Cc1cc2c(ccc3cc(-c4nnn[nH]4)c(=O)oc32)oc1=O
InChIKey: PNPXXABRYCUHBX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.23, ALogP 0.95, HBA 8, HBD 1, PSA 138.67, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-c2nc(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)[nH]2)c1
InChIKey: OWXOLWIOYFIMBU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.53, ALogP 4.53, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=C(/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)c1ccccc1
InChIKey: FELOCUIMYJNFEI-BOICIPTOSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14 expressed in CHO cells
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 505.31, ALogP -0.55, HBA 10, HBD 6, PSA 217.74, QED 0.25
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCC(C#N)C4
InChIKey: BALQGRUVODPMAP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.38, ALogP 4.46, HBA 4, HBD 2, PSA 94.04, QED 0.5
Compound (SMILES): CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: ZDOGUAMAYSSYLX-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by SPR assay
Measurement: Kd = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.56, ALogP 3.28, HBA 7, HBD 1, PSA 80.12, QED 0.54
Compound (SMILES): COc1cccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)c1
InChIKey: NIYFTZDXFUCNNR-OWDVXBOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): Cc1cc(C)cc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JIWHUGYXRVIFMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc1)S3
InChIKey: HNIKTKHHFHVUMH-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.46, ALogP 4.14, HBA 6, HBD 0, PSA 56.89, QED 0.52
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2cccc(=O)n2C)CC1
InChIKey: VYBGJRVYJLEWNC-GPMSIDNRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.92, ALogP 4.52, HBA 3, HBD 1, PSA 51.1, QED 0.82
Compound (SMILES): NC(=O)C1CN(C(=O)c2cccnc2)c2ccccc2O1
InChIKey: UUENDBXDWQNKOB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (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 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 283.29, ALogP 0.97, HBA 4, HBD 1, PSA 85.52, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: QHMDDZOOLIQIDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 198.2 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.39, ALogP 4.52, HBA 4, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CCOc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12
InChIKey: VCYZTIOXWVBBMW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 440.91, ALogP 4.54, HBA 6, HBD 1, PSA 94.07, QED 0.44
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)ccc2Cl)o1
InChIKey: VEMCBTCUOBQROQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: ANNGDRKIZUKLFR-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: JZZWTXIQHYXBKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5CT from human 5-HT7R expressed in human HEK293 cells
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 468.41, ALogP 3.74, HBA 5, HBD 0, PSA 60.93, QED 0.6
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: FPWXVWZFQXQWTH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 incubated for 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 3.9, HBA 5, HBD 3, PSA 87.14, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(Cl)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: DKSDCAGDWFXMHV-UHFFFAOYSA-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 with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.97, ALogP 5.49, HBA 4, HBD 2, PSA 70.83, QED 0.45
Compound (SMILES): O=C(NCC(F)(F)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: NXIDEMXSEIEVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.73, ALogP 4.25, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): OCc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ALVMITILHVYXEU-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 360.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YPQADVNIWPNLAV-VARMWWPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 3031.43
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1C
InChIKey: VVTVSTGUXRBSPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 534.52, ALogP 6.34, HBA 8, HBD 4, PSA 141.34, QED 0.21
Compound (SMILES): COc1cc(F)c(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: QKSANLGUQDGCOL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.77, ALogP 2.69, HBA 7, HBD 2, PSA 78.85, QED 0.56
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCOCC2)cc(Cc2ccccc2)n1
InChIKey: XIXHFORODMAKBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.42, ALogP 1.94, HBA 4, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): COc1cccc2oc(=O)c(S(N)(=O)=O)cc12
InChIKey: CVMZHVIFOAOFSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 10060 nM (pChEMBL 5)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CSc1ccccc1NC1=C(c2ccccc2Cl)C(=O)NC1=O
InChIKey: QOPMGOKMDUADMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Cl)cc3)[C@@H]1CO2
InChIKey: QWSLRVUGOHVJKP-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.93, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COc1ccc(CNc2cc3c(=O)n4c(nc3cc2C)CCC4)c(O)c1
InChIKey: OYIGHVWTUBUKDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.41, ALogP 2.98, HBA 6, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5cn4)n3)cc1)CC2
InChIKey: INPSPUYFMISQQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): COc1ccc(C(=O)O)cc1OC[C@@H](C)Oc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: MMAUJIFOEHPQTP-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.55
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: BQODGOMHYSMCGK-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 568.63, ALogP 5.75, HBA 8, HBD 1, PSA 90.68, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1CC(O)(C#N)C(CC(C)C)CN1CC2
InChIKey: DGLPXLLFZLJOLW-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptosome incubated for 10 mins followed by [3H]DA addition and measured after 20 mins by TopCount scintillation counting method
Measurement: IC50 = 27.89 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.46, ALogP 2.92, HBA 5, HBD 1, PSA 65.72, QED 0.85
Compound (SMILES): c1ccc2c(-c3ccc4nnn(CCN5CCNCC5)c4c3)c[nH]c2c1
InChIKey: RBVHLCAWUKSDHN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 346.44, ALogP 2.48, HBA 5, HBD 2, PSA 61.77, QED 0.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: BAPOZHUCUVYSIB-CVGILMMLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 806.97, ALogP 3.88, HBA 6, HBD 8, PSA 221.39, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LUTZGHOWHQSXSA-ZPAWJIGKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CC(F)(F)C2)n1
InChIKey: VALHFEBMDQQHJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 389.37, ALogP 2.3, HBA 8, HBD 1, PSA 99.75, QED 0.72
Compound (SMILES): Cc1ccc2cccc(S(=O)(=O)N3CCN(c4nccc5sccc45)CC3)c2n1
InChIKey: KLZSXJJLMWSGOR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in H69AR cells assessed as reduction in daunorubicin accumulation after 180 mins by flow cytometry analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 424.55, ALogP 3.66, HBA 6, HBD 0, PSA 66.4, QED 0.5
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1
InChIKey: LESXVBRTQORAMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZENZVMDGYSHOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.49, ALogP 2.36, HBA 4, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JCHTZIZMGLMUJT-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 556.68, ALogP 3.23, HBA 7, HBD 4, PSA 136.4, QED 0.22
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CCC1
InChIKey: QIOYUWITBFJOES-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.85