lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: UNSUWAXGWVJBJU-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.54, ALogP 3.77, HBA 7, HBD 1, PSA 94.31, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2c(Cl)cccc12
InChIKey: IXXCZNKQCAQHPI-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.89, ALogP 4.53, HBA 3, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): NCc1cccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)c1
InChIKey: GQNAJOCVPMPAKR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2cc(Br)ccc23)c1[N+](=O)[O-]
InChIKey: AGHXNHYXTSTKDI-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.29, ALogP 4.9, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(Cl)c(N[C@@H]4CCN(C5COC5)C4)cc23)cn1
InChIKey: VVCGSXVSUINDNZ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 372.86, ALogP 2.5, HBA 6, HBD 2, PSA 71, QED 0.74
Compound (SMILES): COC(=O)C(NC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12)C(C)C
InChIKey: JKBIAFYUFQSZNI-LROBGIAVSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.51, ALogP 0.84, HBA 7, HBD 2, PSA 134.77, QED 0.43
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCCCCC[C@](C)(O)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: LJSIPMISZUHUER-MWILAZTRSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1164.01
Compound (SMILES): CC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: SHLSBRPMTUAAJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.43, ALogP 2.24, HBA 7, HBD 3, PSA 114.45, QED 0.61
Compound (SMILES): CNc1cc(-c2ccccc2)nc(S(C)(=O)=O)n1
InChIKey: XRGRTIOBQKKCLT-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 263.32, ALogP 1.59, HBA 5, HBD 1, PSA 71.95, QED 0.85
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1
InChIKey: BSBOQPNAEBOCDQ-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.54, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3cn(C(C)=O)c4ccccc34)N=C2c2ccccc2)cc1
InChIKey: BTHVYQLEKGSLEW-PCLIKHOPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 5867.4 nM (pChEMBL 5.230000019073486)
Descriptors: MW 526.57, ALogP 3.96, HBA 7, HBD 1, PSA 117.91, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIKey: LBHHSKRIPMBTOX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.55, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCC=C(CO)CO)CC2
InChIKey: KQBGNPDGMXQZIZ-QGZVFWFLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 2.48, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: RDJGELWAXUTIEU-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
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 FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: GIKVNSQPXRVNMZ-TUXQBMJVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 636.69, ALogP 5.95, HBA 5, HBD 2, PSA 101.57, QED 0.18
Compound (SMILES): Cc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)nn(C)c2c(=O)[nH]1
InChIKey: WQKGQDCYZQHQDM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.32, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: PIGGMXRCAYMJCI-YFWBWJTRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1106.36
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C3CC3)cc2)c1
InChIKey: FQRRWIRLPIVQRS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.31, ALogP 3.84, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2Cl)c2ccccc2O1
InChIKey: VNNKVVSLTAJBOA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.76, ALogP 2.59, HBA 3, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): O=C(O)c1ccc2c(CN3CCC[C@H](O[C@H](CO)c4cc(Cl)cc(Cl)c4)[C@@H]3c3ccccc3)c[nH]c2c1
InChIKey: KTWOGEHBLBGZDY-IARZGTGTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 539.46, ALogP 6.63, HBA 4, HBD 3, PSA 85.79, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length 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: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CN(Cc3ccccc3)C2=O)cc1
InChIKey: SJJJWRRDPZIIOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.35, ALogP 1.77, HBA 4, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: CTTDXRFDOVLKLZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.69, ALogP 3.9, HBA 4, HBD 1, PSA 83.21, QED 0.9
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(C)C2=O)c1F
InChIKey: NAXMPDJKRUSHCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.34, ALogP 2.83, HBA 5, HBD 1, PSA 83.58, QED 0.76
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: AJXRZKIHWZAXJZ-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 535.61, ALogP 3.92, HBA 7, HBD 3, PSA 149.23, QED 0.24
Compound (SMILES): Cn1c(Cc2nn(CCCO[Si](C)(C)C(C)(C)C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UWFBQOBRCWVTNY-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 731.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOc3cc4nccc(Nc5ccc6scnc6c5)c4cc3S(=O)(=O)C(C)(C)C)ccc2C[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: QEZBEUBDCKYYAV-JLUUYQRVSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1092.39
Compound (SMILES): CCCC1CCC([C@@H]2CCC3=CC(=O)CC(=O)C3C2)CC1
InChIKey: DNDICCZMYCRDBO-XYSPPFBYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 288.43, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCCCc1oc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: BXQFQKFJTXWZSV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 627.83, ALogP 9.33, HBA 6, HBD 2, PSA 93.04, QED 0.08
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C=O)c(C)c2O1)CCC=C(CO)CO
InChIKey: GIHAUQIYRANKBK-HNSKJODESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.65, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(N)cc3)n2)cc1
InChIKey: PIBTUIXJYMXWAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 24.19 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.38, ALogP 3.92, HBA 6, HBD 4, PSA 104.96, QED 0.48
Compound (SMILES): COc1cccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: ARLLDQOFNQUDTP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.49, ALogP 3.28, HBA 5, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OCCCN)c2)ncc1C(F)(F)F
InChIKey: LTIDBLPVMKJPON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.34, ALogP 2.27, HBA 8, HBD 3, PSA 121.77, QED 0.64
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: XHAWHVHQZTVHLI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.61, ALogP 3.24, HBA 11, HBD 2, PSA 111.46, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)cc1
InChIKey: DWDORWBIHRWDLV-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 451.55, ALogP 4.25, HBA 6, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCOc1ccccc1OCc1cccc(C(=O)O)c1
InChIKey: FEARWHNZYGICJQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.3, ALogP 3.36, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4c(=O)n(Cc5ccccc5)cnc34)sc2c1
InChIKey: CFTBLKRWSYPODG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.95, ALogP 5.69, HBA 6, HBD 0, PSA 57.01, QED 0.35
Compound (SMILES): CN(C)CCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: FGXNQAWMOOQBES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 458.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.36, ALogP 2.87, HBA 7, HBD 2, PSA 89.76, QED 0.73
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CC)c(=O)oc3c2)CCCC1
InChIKey: RFXZIQBBVOMESH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.45, ALogP 5.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CCCCNc1cc(C)nc2c(Cl)cccc12
InChIKey: AKHVNWBBHSXIJR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 248.76, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIKey: NTQILTFORVTUIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5876 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.45, ALogP 2.07, HBA 7, HBD 2, PSA 116.95, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2Br)s1
InChIKey: JJUAVZQHRBSKOY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 502.44, ALogP 4.12, HBA 8, HBD 2, PSA 86.28, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1c[nH]c(=O)c(-c2cccc3[nH]ccc23)c1
InChIKey: MTRZKBZZNOYXRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.38, ALogP 4.58, HBA 2, HBD 3, PSA 60.68, QED 0.52
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cn1
InChIKey: YDBNEDDJBRLASN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 452.54, ALogP 5.6, HBA 6, HBD 1, PSA 58.87, QED 0.35
Compound (SMILES): Cc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: GEKVZXHRWKQTBA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1
InChIKey: CKBUWHDBRBEYOF-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): C[C@H](CCc1ccc(Cl)cc1)NCc1ccc(C(F)(F)F)cc1
InChIKey: SNSIQWWUXFSTGO-CYBMUJFWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to Sigma 2-receptor (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.8, ALogP 5.47, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(O)c(Cl)c2)cc1
InChIKey: IEOIMIMGAKYMNQ-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 304.8, ALogP 4.66, HBA 3, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3sccc3Br)nn2-c2ccccc2)cc1
InChIKey: PZIIJSJPBSABPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 54.94 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.35, ALogP 4.49, HBA 7, HBD 3, PSA 92.07, QED 0.29
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: KYXZXYZWAQWHBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 428.58, ALogP 5.16, HBA 4, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F
InChIKey: AUBGZAJDHUHMAE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of Orai1/STIM1 (unknown origin) expressed in HEK293 cells assessed as reduction in Ca2+-release activated Ca2+ entry current by manual patch clamp based electrophysiological method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.29, ALogP 4.62, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
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 FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2cn(C(C)C)c(=O)n(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: RYJYCJHINYVZLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.58, ALogP 4.57, HBA 10, HBD 1, PSA 122.27, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N(CC(N)=O)CC(c2ccccc2)c2ccccc2)cn(C)c1=O
InChIKey: MIRPYAPMDVGAIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.48, ALogP 2.45, HBA 4, HBD 1, PSA 85.4, QED 0.66
Compound (SMILES): O=C(NCCOCCO)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: QTFIFCCYOLGUGL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.53, ALogP 3.85, HBA 6, HBD 2, PSA 87.83, QED 0.37
Compound (SMILES): CC1(N)CCN(c2ccc3c(n2)CN2CCN(c4ccc(C#N)c5ncccc45)C[C@@H]32)CC1
InChIKey: LDISRPMCMZFMTM-QHCPKHFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 439.57, ALogP 3.2, HBA 7, HBD 1, PSA 85.31, QED 0.66
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2C(F)(F)F)C1
InChIKey: CNOLHUAPQVYQAP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 936.45, ALogP 9.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Nc4ccccc4)cc23)cn1
InChIKey: MGGKZDJYOCFTRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.34, ALogP 3.71, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(c4ccccc4)CC3)c(O)cc(O)c12
InChIKey: YGFJBOYRLFMCSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.5, ALogP 4.96, HBA 6, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc2cc(F)ccc2oc1=O
InChIKey: LZZPJJGCMNPSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 257.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 243.21, ALogP 0.58, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): CCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: KECDRMOQNBKGFQ-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 398.5, ALogP 1.45, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCCC4)n3)cc2)ccn1
InChIKey: RVOSYNQRYXFFEI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 390.45, ALogP 3.37, HBA 7, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: OQEFDOYMOOWZFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.22, ALogP 4.36, HBA 4, HBD 2, PSA 81.57, QED 0.72
Compound (SMILES): Nc1nc2cc(-c3nn(CCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIKey: QAJDWPQGDOKRRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.38, ALogP 1.47, HBA 10, HBD 4, PSA 171, QED 0.22
Compound (SMILES): COC(=O)c1c[nH]c2ccc(C)cc12
InChIKey: ZECAAQDHFZNFPB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.21, ALogP 2.26, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCCO)ccc3C2O)CC1
InChIKey: ZZLWGRHODQSIMZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16420 nM (pChEMBL 4.789999961853027)
Descriptors: MW 452.56, ALogP 2.04, HBA 7, HBD 4, PSA 108.63, QED 0.49
Compound (SMILES): Clc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: ZCCLEHKHPBKZTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 296.76, ALogP 4.62, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: JNXAHUQUDHQPOY-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.6, ALogP 4.06, HBA 7, HBD 3, PSA 149.23, QED 0.23
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: ZIPADUJETRCYRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.53, ALogP 3.71, HBA 9, HBD 2, PSA 98.99, QED 0.64
Compound (SMILES): COC(=O)c1c[nH]c2ccc(OC)cc12
InChIKey: ODBFYEWPUQVAKY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 205.21, ALogP 1.96, HBA 3, HBD 1, PSA 51.32, QED 0.76
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCNCC2CC2c2cccc3ccccc23)CC1
InChIKey: IHASGYIIIJIUCC-SUFHFGBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 832.4 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.58, ALogP 4.75, HBA 2, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): CCC(C)Nc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1
InChIKey: GTLGGGLBFXJHEN-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 287.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.59, ALogP 3.66, HBA 7, HBD 1, PSA 80.12, QED 0.52
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2n[nH]c(=O)n12
InChIKey: ARKVCSGRXHZCBO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.39, ALogP 2.47, HBA 7, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12
InChIKey: PJDYXSIVOJSYDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.94, HBA 3, HBD 2, PSA 81.57, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: RIIITZYONLUJDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.56, ALogP 0.87, HBA 11, HBD 1, PSA 158.66, QED 0.49
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCOCC1
InChIKey: LFAYVOLNYZLVHP-SGIRGMQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 641.58, ALogP 5.17, HBA 5, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2ccc(C)cc12
InChIKey: IJUPMPZUBYVZGZ-NRFANRHFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1cccc(Cl)c1
InChIKey: ZZEAWAIPAYYTHU-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 496.09, ALogP 8.43, HBA 3, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)N1
InChIKey: DBRBOGNUVFIBBN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.35, ALogP 0.46, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CCN(Cc1ccccc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIKey: CYAAQTBNUBGUCL-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CASK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 3.6, HBA 6, HBD 2, PSA 90.46, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(CN[C@@H]3C[C@H]3c3ccccc3)nn2)c1
InChIKey: ORKRKCLRDACOOY-ZWKOTPCHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.37, ALogP 3.93, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XLJZDUXVKFPZDJ-WGXSSYHUSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1212.38
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: IBVMBLIVUXPNRO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.35, ALogP 3.67, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAPUWPDSUZHELW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 485.59, ALogP 4.37, HBA 6, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: APWLXFNCURJGTL-VZXSFKIWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1cccc2ccccc12
InChIKey: ZCMTYVMLHHPNJB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.38, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)C2CN(C(=O)/C=C/c3ccc(OCc4ccccc4)c(OC)c3)C2)cc1
InChIKey: ZXBBNFBEEWZKQU-RVDMUPIBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 486.57, ALogP 4.07, HBA 5, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc(CNCCOc2cccc3c2CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: WFUNOEVGNBXQEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.56, ALogP 3.53, HBA 6, HBD 1, PSA 84.94, QED 0.3
Compound (SMILES): Cc1ccc(COc2cccc(-c3nn(-c4nc(C(=O)O)cs4)cc3Cc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: SCXFOIATPZPAFE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 560.66, ALogP 4.82, HBA 8, HBD 2, PSA 137.4, QED 0.26
Compound (SMILES): Cn1c(Sc2cccc3ccccc23)cc(=O)n(O)c1=O
InChIKey: ZEUGOQVGYWWYKB-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 300.34, ALogP 2.09, HBA 6, HBD 1, PSA 64.23, QED 0.58
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)NCc1ccc(C(F)(F)F)cc1
InChIKey: KIQWPBPPGBRNDL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.39, ALogP 4.6, HBA 2, HBD 2, PSA 44.89, QED 0.65