lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: XADPXIHQQNNXFK-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 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 330.69, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: YLTAJZAGZXAKKF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.91, ALogP 4.7, HBA 7, HBD 2, PSA 86.28, QED 0.53
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: WZVDJOCODASVRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system by Z'-LYTE kinase assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.65, ALogP 5.63, HBA 8, HBD 3, PSA 129.37, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)NC(=O)[C@@H](N)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IUQOTECUSULCDW-BMCJDKOGSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 860.12, ALogP 0.85, HBA 12, HBD 9, PSA 260.37, QED 0.05
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: FWRYZOIOCJCFQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.39, ALogP 5.28, HBA 5, HBD 3, PSA 88.17, QED 0.53
Compound (SMILES): COc1ccccc1C1CC1CNCCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: VPLIPKULMVANPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 891.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.54, ALogP 4.52, HBA 4, HBD 2, PSA 59.59, QED 0.54
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](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-PSWJWLENSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1c(F)nccc1[C@H]1CC[C@@H]([C@@H](C)NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: BKKNXJMEJMBLAM-OAGGEKHMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.89, ALogP 5.27, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CC1(CCC(=O)N2CCN(c3ccccc3)CC2)NC(=O)NC1=O
InChIKey: WYQZHRISWNRPRD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 330.39, ALogP 0.71, HBA 4, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: GXAZJAYXDSNEPR-HRCADAONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.49, ALogP 3.33, HBA 8, HBD 0, PSA 95.26, QED 0.52
Compound (SMILES): CC(C)=CCC1=C(O)c2ccccc2/C(=N/NC(N)=S)C1=O
InChIKey: PINSRXIFMHJTJZ-AQTBWJFISA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesain using Z-FR-AMC as substrate by fluorimetric analysis relative to control
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.4, ALogP 2.43, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)n2)c1
InChIKey: OUGWFIXWGKIEGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.51, ALogP 1.48, HBA 8, HBD 3, PSA 136.02, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(O[C@@H]3CCN(C(=O)C4CC4)C3)cc3c2CNC3=O)cn1
InChIKey: WBWXYWNAKKEBAS-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by HTRF assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.44, ALogP 2.39, HBA 5, HBD 1, PSA 80.76, QED 0.84
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(C4CCNCC4)c3)n2)c2nn[nH]c2n1
InChIKey: GTNPNVTWXDESRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.48, ALogP 2.24, HBA 7, HBD 3, PSA 110.33, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(F)c3)n2)C[C@@H]1O
InChIKey: PJHUELIKSXLGBB-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.52, ALogP 0.86, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2cncc(C)c2)nc(=O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1O
InChIKey: LUQOFNBOLNRSAK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyrl)apelin-13) peptide, which was set to 100%.
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.58, ALogP 4.04, HBA 9, HBD 1, PSA 120.61, QED 0.39
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)Cc4ccccc4)cc3oc2=O)c1
InChIKey: HFOSAWWSLUZQAF-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 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 520.61, ALogP 5.28, HBA 6, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(O)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1
InChIKey: XQEPCIDYOYBHDP-BNZUBNTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 578.75, ALogP 6.41, HBA 6, HBD 2, PSA 63.19, QED 0.32
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CN(C)C3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: ATNVOCQRWNYCHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 617.66, ALogP 3.61, HBA 10, HBD 1, PSA 114.59, QED 0.32
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: HBVFTEZRJAHDNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.45, ALogP 4.99, HBA 6, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): CN(C)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: INYAZFZIPMYIQV-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Inhibition of human His-GAS41 YEATS domain and biotinylated H3K27ac peptide interaction by AlphaScreen assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 309.37, ALogP 1.72, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccnc(Nc3ccc(-c4ccsc4)cn3)n2)c1
InChIKey: PKDJMOPRADKMKS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.43, ALogP 6.11, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): COc1ccccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: GUZYREPIQDATAM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.47, ALogP 4.7, HBA 7, HBD 0, PSA 68.69, QED 0.4
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2[nH]1
InChIKey: IENYPQKJOPZPRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.51, ALogP 3.85, HBA 5, HBD 2, PSA 72.58, QED 0.51
Compound (SMILES): CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: XJUNHUOEBRIQIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.5, ALogP 3.52, HBA 7, HBD 2, PSA 105.95, QED 0.5
Compound (SMILES): Nc1cc(C2CCNCCc3cccc(c3)OCc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: YIZLIFDTJLQOKE-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Aminophenyl fluorescein (APF, Invitrogen Cat. #A36003). APF is cleaved by (OCl) to yield the fluorescent compound fluorescein. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 120 mM NaCl to 100 nL inhibitor in 100% DMSO in a 384 well, non-binding surface clear bottom plate (Corning #3655). Enzyme, inhibitor, and chloride were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an APF mixture containing 10 mM APF, 120 mM NaCl and 10 μM H2O2 was added to the plate using the internal dispensing system of a Hammatsu FDSS 6000. Kinetic determinations were carried out immediately on the FDSS 6000 (3 minute kinetic read, 1 read every second, ex: 485 nm, em: 535 nm). IC50 values for inhibitors were calculated by taking the slope of the linear portion of the kinetic measurement (20 seconds to 80-120 secs).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.58, ALogP 3.43, HBA 8, HBD 3, PSA 119.56, QED 0.34
Compound (SMILES): Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nnc1-c1ccncc1
InChIKey: WLXGJQWKDBCQOO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.51, ALogP 4, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: YFJZAFDYUVYHMH-SSKFGXFMSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.6, ALogP 4.11, HBA 5, HBD 2, PSA 83.66, QED 0.64
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: VSIAIRQSYURWTI-SFHVURJKSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.85, ALogP 4.13, HBA 5, HBD 3, PSA 86.72, QED 0.45
Compound (SMILES): COc1ccc(CNC2CC23CCc2ccccc23)c(Cl)c1OC
InChIKey: OSDYMFLVMKNLNC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human LSD2 using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.85, ALogP 4.1, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C1CCCC1
InChIKey: GZYIVQMHOULGOR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CAMKK2 in human LNCaP C4-2 cells assessed as reduction AMPK phosphorylation at Thr172 incubated for 24 hrs by Western blot analysis
Measurement: IC50 < 39 nM (pChEMBL 7.408999919891357)
Descriptors: MW 359.43, ALogP 5.24, HBA 4, HBD 2, PSA 75.11, QED 0.65
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5cc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: GUHXRVDXLVSTPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 473.51, ALogP 4.38, HBA 7, HBD 2, PSA 114.52, QED 0.39
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HVDDJVICMSYNIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.48, ALogP 3.98, HBA 5, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: OQXNZVITQQXASN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.29, ALogP 1.59, HBA 4, HBD 1, PSA 90.37, QED 0.54
Compound (SMILES): Cc1nc(NCCO)cc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)n1
InChIKey: FNEDDGRJWXWDNZ-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.9, ALogP 3, HBA 9, HBD 4, PSA 124.95, QED 0.46
Compound (SMILES): CCCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: HRUAFBRSGPOXMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.5, ALogP 6.46, HBA 6, HBD 1, PSA 88.63, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCCC1
InChIKey: HLLYNFMNKJGCNN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 112.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.59, ALogP 5.52, HBA 5, HBD 0, PSA 41.74, QED 0.42
Compound (SMILES): CC[C@H]1C[C@@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-GGHZGINBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5F)cc4)[nH]c23)CC1
InChIKey: HGXKBKYPMMTKKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of N-terminal GST-tagged ITK (2 to 620 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 = 37225 nM (pChEMBL 4.429999828338623)
Descriptors: MW 489.48, ALogP 3.84, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): O=CN1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TUMWNEOCLIEIOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 550.48, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(N)(=O)=O)cn2)cc1CO
InChIKey: UYFPVPNDUPZXJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.51, ALogP 1.61, HBA 8, HBD 3, PSA 144.86, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccncc1
InChIKey: MWPGLYCXWOQBRR-ODOXVIPUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 587.67, ALogP 4.76, HBA 6, HBD 2, PSA 114.46, QED 0.22
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: YHEJLDMRDBHXIJ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha2b adrenergic receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.29, ALogP 3.73, HBA 4, HBD 1, PSA 89.67, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: QVSVLRYVPXFJOT-ATDSOETASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Antagonist activity at mouse GCGR expressed in CHO-K1 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3434.92
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(CC3CC3)c2=O)nc1
InChIKey: YLKNZRZBRWCKRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 654.75, ALogP 3.79, HBA 11, HBD 1, PSA 127.48, QED 0.29
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCC2
InChIKey: VWEQVGPZYVMENA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as relative inhibition of glycine/glutamate-induced current measured at +40 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 84160 nM (pChEMBL 4.079999923706055)
Descriptors: MW 218.69, ALogP 2.96, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2F)ncn1
InChIKey: YTFYNVSEHUSYCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.34, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CC1CCCCC1
InChIKey: GOPXEUGGDXDMDT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.59, ALogP 3.19, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)[C@@H]4CCCCN4C)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WUHGCCVXBHUUSZ-SZBRSHHCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.73, ALogP 4.7, HBA 7, HBD 2, PSA 86.52, QED 0.56
Compound (SMILES): Cn1nc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC(=O)O)c2ccccc2c1=O
InChIKey: JEZOOVPTFQSPQG-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.42, ALogP 3.63, HBA 9, HBD 2, PSA 132, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: KSCDNOARRGBFSU-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1107.29
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: RTRHXDLGBINMNM-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.59, ALogP 2.36, HBA 10, HBD 3, PSA 119.4, QED 0.48
Compound (SMILES): COc1cccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: MVUMPHQFSVJJDP-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): Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJOXDWKPOJEKAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 382.46, ALogP 1.44, HBA 5, HBD 2, PSA 123.4, QED 0.78
Compound (SMILES): O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NWOBFMIIGQBMFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 364.49, ALogP 3.11, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIKey: LLWBQDMKIRQBFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 312.8 nM (pChEMBL 6.5)
Descriptors: MW 546.6, ALogP 4.57, HBA 6, HBD 4, PSA 122.03, QED 0.25
Compound (SMILES): Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
InChIKey: MAXHGWQUDVMRJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 432.57, ALogP 3.12, HBA 7, HBD 3, PSA 118.2, QED 0.55
Compound (SMILES): O=C(CCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: CCJIFYCPZPSDPJ-FDWZGXJBSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 937.11, ALogP 3.26, HBA 10, HBD 4, PSA 181.96, QED 0.18
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)NCCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: QOZYPMLIFHCTDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 919.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.56, ALogP 1.39, HBA 8, HBD 3, PSA 140.71, QED 0.35
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
InChIKey: YQSDVKUMLQLWSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.92, ALogP 4.08, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: JDWUULUXEHZPNW-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.77, ALogP 5.96, HBA 9, HBD 1, PSA 111.77, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: OKNNPZZFEHDVHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.47, ALogP 2.49, HBA 7, HBD 1, PSA 112.47, QED 0.56
Compound (SMILES): CCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QGHSFQANOLSQGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: PAWSXVNEPMBDIL-ORZXESOZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1107.77
Compound (SMILES): COc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OGYZWNBPPMDLFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.41, ALogP 1.07, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)c1ccccc1
InChIKey: CYLFJPRECUROHU-VETOTTHNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1529.82
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DBGUFUJBJDNCPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.38, ALogP 6.08, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIKey: GTVWQFJFCAUNFY-ACHIHNKUSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 579.75, ALogP 4.35, HBA 8, HBD 2, PSA 101.54, QED 0.3
Compound (SMILES): COc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: GGIBNQSJWFMOFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 186.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.51, ALogP 0.95, HBA 6, HBD 1, PSA 110.01, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ZLBHXUMEHKLNDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.94, ALogP 4.74, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: OOXJOYOKCIHZDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.8, ALogP 4.38, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): O=C(O)c1cc2c3ccccc3c3cc(C(=O)O)c(=O)oc3c2oc1=O
InChIKey: QSWXFGCBRFIKCD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 352.25, ALogP 2.45, HBA 6, HBD 2, PSA 135.02, QED 0.41
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1)Cc1ccccc1OC
InChIKey: ZJPUAGXHNJOWSK-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 502.66, ALogP 6.04, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2C[C@@H]3C[C@@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: KVVLNFCQHKOZRL-ULQDDVLXSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (Eurofins 14-933) was measured in an ELISA for p53 S15 phosphorylation, in a 384 well V-bottom polypropylene plate (Greiner Bio One 781280). Reactions contained 0.75 nM ATM, 25 nM full length myc tagged p53 (Eurofins 23-034), 10 μM UltraPure ATP (Promega V915B) and serial dilutions of inhibitors (0.1% DMSO final) in 25 mM HEPES, pH 7.5. 5 mM MgCl2, 2.5 mM MnCl2, 0.006% Brij-35, 0.5% glycerol, 0.1 mg/ml BSA, 0.5 mM DTT and were allowed to proceed for 30 min at 20° C. 70 mM EDTA final terminated the kinase reactions. An aliquot of the terminated reaction (25 μl) was transferred to a 384-well, high binding microplate (Greiner Bio One 781061), precoated with anti-myc capture antibody overnight (Millipore 05-724) diluted in 1:1000 in PBS, then blocked with Odyssey blocking buffer (LI-COR Biosciences 92740000) for 60 min at 20° C. The terminated reaction was allowed to capture for 2 h at 20° C. Phosphorylation was measured using an antibody specific to p53 S15 phosphorylation (1:5000 Abcam ab38497), anti-rabbit HRP (1:1000 Cell Signalling Technology, 7074) and TMB (ab171522). Antibodies were diluted in Odyssey blocking buffer and incubated for 60 min at 20° C. Three washes with PBS containing 0.05% (v/v) Tween 20 (PBS-T) were performed between each incubation. The TMB reaction was stopped with an equal volume of 0.2 M sulfuric acid and absorbance read at 450 nm on the Perkin Elmer Envision within 30 min of terminating the reaction. The percentage of inhibition was calculated for each concentration of compound using 0.1% DMSO control wells as 0% inhibition and 1 μM KU60019 as 100% inhibition.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 352.44, ALogP 1.67, HBA 5, HBD 1, PSA 61.46, QED 0.91
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3cccnc3)cc12
InChIKey: CPJVLZDDECEONQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at human Nurr1 LBD assessed as displacement of NCoR2 from Nurr1 after 2 hrs by HTRF assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.3, ALogP 3.03, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)(CC1)CC2
InChIKey: NWKUBTQEYKTRNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 440.94, ALogP 4.07, HBA 7, HBD 3, PSA 121.08, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1Cc2cc(OCc3ccccc3)ccc2C[C@@H]1C(=O)O
InChIKey: HQWLTGGKPOTICP-LBFGMRFUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1633.92
Compound (SMILES): COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: GJSZIRGDKVNMQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NCc2c1cc(NCCCc1ccccc1)cc2-c1cccc(O)c1
InChIKey: HDHZLHLPPIORND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 4335 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.44, ALogP 4.35, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CN1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: QQICDAPFTVTGQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 270.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.63, ALogP 4.41, HBA 6, HBD 0, PSA 44.98, QED 0.42