lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: HQEUKJIRGINGJB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.41, ALogP 4.73, HBA 3, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CC#CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIKey: HPCGYRCLIOAKIT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 3.95, HBA 7, HBD 3, PSA 112.14, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Oc1ccccc1
InChIKey: MNFXCIMOHFBBHM-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.25, ALogP 6.05, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: OIUCJQGBNNPNAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 419.48, ALogP 4.65, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SGPPLUZVQGSQDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 622.47, ALogP 3.38, HBA 8, HBD 2, PSA 133.38, QED 0.18
Compound (SMILES): O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)C1
InChIKey: RMWOBDICPOWMDH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.2, ALogP 3.52, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CNC3)[C@@H](O)[C@H]1O
InChIKey: LWDSCWNNOJAKCH-SDBHATRESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.41, ALogP -1.53, HBA 10, HBD 4, PSA 134.58, QED 0.51
Compound (SMILES): NS(=O)(=O)N1CCC(C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: CAFNIUVYTSTPJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.26, ALogP 1.27, HBA 5, HBD 3, PSA 125.09, QED 0.29
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2)n1
InChIKey: AZDVQMXLQYWAQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.41, ALogP 2.81, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)OC)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
InChIKey: NUOZBVITUKPZTH-IZKNHQTNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 526.61, ALogP 4.59, HBA 8, HBD 0, PSA 97.36, QED 0.24
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)cn1
InChIKey: RTTRGRZSSXZBOA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.54, ALogP 4.54, HBA 6, HBD 2, PSA 116.46, QED 0.39
Compound (SMILES): CC(C)(C(=O)O)c1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1
InChIKey: QENLTBVPZZXVOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.85, ALogP 5.01, HBA 3, HBD 2, PSA 76.21, QED 0.68
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCc2ccc(-c3ccccc3)cc2)cc(N2CCOCC2)n1
InChIKey: FKFMLULZJTUXLO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 507.64, ALogP 4.59, HBA 6, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3ccc(-c4cccc(Cl)c4)o3)S2)CC1
InChIKey: OAQAGFQJSPZAKB-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.95, ALogP 4.5, HBA 5, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(C(F)(F)F)cn2)n1
InChIKey: IIANDZHTDXIIKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.4, ALogP 3.08, HBA 5, HBD 2, PSA 80.04, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc(CN3CCCC3)nn2C)cc1
InChIKey: NKFUEKTVAWAHJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 256.35, ALogP 2.39, HBA 4, HBD 0, PSA 33.95, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3ncnc4[nH]ncc34)CC2)cc1
InChIKey: QMFSFHYJWBIAKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 336.4, ALogP 2.06, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2C2CCN(CCCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: JMHXTWLKNVEBDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 531.7, ALogP 7.72, HBA 5, HBD 0, PSA 39, QED 0.17
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1)c1ccccc1
InChIKey: YGCIXCRKSJKEII-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 427.5, ALogP 5.42, HBA 4, HBD 1, PSA 79.2, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cc(Cl)ccc3F)oc12
InChIKey: ZMQXLXGUUCXHAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.89, ALogP 4.08, HBA 6, HBD 2, PSA 87.83, QED 0.61
Compound (SMILES): CN(c1cnn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)c1)[C@@H]1CCOC[C@@H]1N
InChIKey: GWQKVNZOBKJSDZ-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 442.53, ALogP 2.85, HBA 8, HBD 2, PSA 102.81, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2cncs2)CC1
InChIKey: BXJOJKVVELOMMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.49, ALogP 3.2, HBA 8, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCOC)cc32)c1C
InChIKey: GRRWNPDZXOTJNA-HKWRFOASSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 438.57, ALogP 3.38, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): CCOC(=O)CNC(=O)NC1CC2CCC1(C)C2(C)C
InChIKey: IZQYREQRUWVDIW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 2166 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.38, ALogP 2.06, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: KCOCANVRLGXAOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 456.4, ALogP 5.07, HBA 3, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIKey: MQNHYIJMIVRXTK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.04, ALogP 4.7, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): CC(=O)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: HUZZVEQZTQPWAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 245.24, ALogP 1.48, HBA 5, HBD 1, PSA 85.08, QED 0.83
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: IVVMEAPLRJRWHE-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.81, ALogP 3.58, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCCCCn1cc(-c2ccc(F)cc2C)nc1N.Cl
InChIKey: GVWOCBVRDUGYBG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.34, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC/C=C/C2
InChIKey: KHYPDHDBEOGKKR-HWKANZROSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 508.47, ALogP 6.8, HBA 6, HBD 2, PSA 75.62, QED 0.28
Compound (SMILES): Nc1nc(-c2ccccc2O)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: HMTBCEGHBBCZMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(N7CCCCC7)cccc6[nH]5)c4c3)c2)C1
InChIKey: MYKYCRVQSMRZHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.61, ALogP 6.6, HBA 4, HBD 2, PSA 63.84, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCN(Cc2ccccc2)CC1
InChIKey: IKTRKOHDYGDICC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 324.42, ALogP 4.15, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(C)CCOc1nc(Nc2cccc(C(=O)O)c2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: GGRBXJHVGOBRMT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 493.6, ALogP 4.62, HBA 6, HBD 4, PSA 120.78, QED 0.4
Compound (SMILES): CCOc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: UBPGCPQRWLWGRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.81, ALogP 3.42, HBA 6, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc(OC)c1OC
InChIKey: VJVBMTWGYKJGED-SRZZPIQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 3.69, HBA 9, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccccc1OC(F)(F)F
InChIKey: GJMUNVAFIHYJAF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 637.52, ALogP 7.14, HBA 9, HBD 2, PSA 128.47, QED 0.16
Compound (SMILES): Fc1ccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: FRXKBKSVWAOOCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 60.67 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.49, ALogP 4.48, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): CCCCCCCCCCCCNC(=O)C1CC1
InChIKey: YQQLPMLYZJRBQD-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: YGWBGTUCTQEIOU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.28, ALogP 2.81, HBA 2, HBD 1, PSA 43.09, QED 0.91
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C(C)CCC2
InChIKey: YBRGMZYLLPQNSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.53, ALogP 5.17, HBA 4, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C[S+]([O-])[C@@H](C(N)=O)c2ccccc2)cc1
InChIKey: INICPKOQJUSLOB-LIXIDFRTSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 329.47, ALogP 3.46, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): COCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: KCPDFAGFEFTRET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 326.4, ALogP 3.86, HBA 6, HBD 1, PSA 65.11, QED 0.7
Compound (SMILES): CC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: RPWBQONKJLUMGK-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 369.86, ALogP 3.64, HBA 5, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: XJMWHSPFPSLRJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 30.87 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.09, ALogP 0.62, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccc(CC3CC3)nc2N2CCCC(F)(F)CC2)ccn1
InChIKey: GUEJTBCSKZGCPZ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.53, ALogP 2.95, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3ncccc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIKey: QVCLVTVRXGXXOR-FTMGGNRSSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 451.5, ALogP 3.14, HBA 7, HBD 4, PSA 134.25, QED 0.48
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: FAQNXOGYGLYNSY-MDWZMJQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human His6/SUMO-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.35, ALogP 2.86, HBA 7, HBD 1, PSA 122.76, QED 0.49
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CC1
InChIKey: VVVCUWUORGMTNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 215.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 596.76, ALogP 6, HBA 8, HBD 3, PSA 118.13, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccccc4)cc3)ccnc2cc1OC1CCN(C(=O)NC(C)C)CC1
InChIKey: FZVZQRQPJJLMRS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using FAM-labelled peptide and ATP incubated for 10 mins by mobility shift assay relative to control
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 670.79, ALogP 6.31, HBA 8, HBD 3, PSA 134.36, QED 0.19
Compound (SMILES): CC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
InChIKey: IGOSETMFQVZKPE-PKLMIRHRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.57, ALogP 1.26, HBA 7, HBD 5, PSA 172.7, QED 0.26
Compound (SMILES): O=C(COc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1
InChIKey: GGFHOTCCTGEROZ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV assessed as inhibition of viral DNA replication
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.39, ALogP 3.04, HBA 3, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): Cc1nc2ncnn2c(N)c1Cc1ccc(Br)c(OC(F)F)n1
InChIKey: AZHBLVQIWNQJLF-UHFFFAOYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in HEK293 cells harboring -preproghrelin in presence of Octanoate-BSA incubated for 5 hr by ELISA
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 385.17, ALogP 2.36, HBA 7, HBD 1, PSA 91.22, QED 0.74
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(Cl)cc2OC)[nH]1
InChIKey: JAUYZWOOBKPQSV-RPWUZVMVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.13, ALogP 5.95, HBA 5, HBD 2, PSA 87.32, QED 0.31
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZCKFGNSNNRLCGZ-SEONXUFESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1138.39
Compound (SMILES): CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: KWPIPLBFKGEFHO-SZNDWURRSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3123.7
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C)(C)C#N)cc1
InChIKey: CZPINRJJFJMFSQ-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 603.73, ALogP 4.67, HBA 7, HBD 3, PSA 137.72, QED 0.18
Compound (SMILES): C[C@H]1CN(c2nc3ncc(Cl)cc3n3cnnc23)CCN1
InChIKey: HURMPUPQNGGCEV-QMMMGPOBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: HotSpot Assay: In vitro profiling protein kinases was performed using the HotSpot assay platform. Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software).Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 303.76, ALogP 1.12, HBA 7, HBD 1, PSA 71.24, QED 0.73
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCOCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIKey: ADTXLFJKQHYGPM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 917.85, ALogP 4.38, HBA 15, HBD 4, PSA 242.78, QED 0.07
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1
InChIKey: FLXJSXUCSQKTMW-MOSHPQCFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human Cos7 cells incubated for overnight by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.46, ALogP 5.09, HBA 4, HBD 1, PSA 51.1, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: ZRXCKVDAHZVNHV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 627.63, ALogP 7.85, HBA 7, HBD 1, PSA 89.96, QED 0.18
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCC(N(C)C)CC4)CC3=O)cc2n1
InChIKey: DFOUXTCQRVEPCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 602.81, ALogP 3.95, HBA 10, HBD 0, PSA 82.86, QED 0.31
Compound (SMILES): O=C(CCCCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: URKUVOOMGFZKSL-DARPEHSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.69, ALogP 5.73, HBA 6, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCOC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BEQGSOVGFACSGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 477.59, ALogP 4.49, HBA 10, HBD 1, PSA 91.91, QED 0.44
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(-c2ccccc2)cc1
InChIKey: XSNPNVJBXMOYOU-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.43, ALogP 3.04, HBA 5, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): c1cc2nc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1
InChIKey: HAUIFBARDNOUJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 9545 nM (pChEMBL 5.019999980926514)
Descriptors: MW 411.47, ALogP 4.08, HBA 6, HBD 3, PSA 94.75, QED 0.41
Compound (SMILES): C=CCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: UXEFZEYHZIIDPC-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 271.36, ALogP 3.62, HBA 3, HBD 1, PSA 48.39, QED 0.82
Compound (SMILES): Cc1ccc(/C=C/C2=C(/C=N/O)CCCC2)cc1
InChIKey: XAVAXLWOXGYLEN-SXSSDGSKSA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 241.33, ALogP 4.34, HBA 2, HBD 1, PSA 32.59, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5)ccc34)CC2)cc1
InChIKey: UAEWHFJNUIAMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 456.54, ALogP 4.7, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)CO
InChIKey: QWDLFQZYNXUQJO-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 613.62, ALogP 4.9, HBA 8, HBD 3, PSA 138.74, QED 0.26
Compound (SMILES): CCc1cnc(N[C@@H]2CCCNC2)nc1-c1n[nH]c2ncccc12
InChIKey: RMQZFHNZKHTFFQ-GFCCVEGCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 323.4, ALogP 2.14, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: NTUCJWZWDDQYER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 11.68 nM (pChEMBL 7.929999828338623)
Descriptors: MW 537.66, ALogP 4.13, HBA 9, HBD 2, PSA 109.28, QED 0.21
Compound (SMILES): CC(C)(C)Oc1ccc(OC[C@@H]2Cc3cc(F)ccc3CN2C(=O)c2cccc3ccccc23)cc1
InChIKey: JIWBEKKHQWSDNN-VWLOTQADSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.58, ALogP 6.8, HBA 3, HBD 0, PSA 38.77, QED 0.31
Compound (SMILES): Cc1ccc(C)c(Nc2c(C)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIKey: HQSQJEHUENMAJY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.51, ALogP 5.59, HBA 5, HBD 2, PSA 70.93, QED 0.47
Compound (SMILES): O=S1(=O)CCc2c(-c3ccc(F)cc3)nn(-c3ccccc3F)c2O1
InChIKey: MVEKEXSRIFDKNN-UHFFFAOYSA-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 addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.36, ALogP 3.08, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(C(N)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: CYUXHNATKXBULP-JYOBDFOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 1154.24
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NO)cc2Cl)cccc1-c1ccccc1
InChIKey: XVTPEVUKYGFPAR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 596.13, ALogP 7.21, HBA 6, HBD 2, PSA 94.82, QED 0.15
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: QXMVYSCRIRLZNR-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 5383 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.55, ALogP 2.96, HBA 5, HBD 3, PSA 121.18, QED 0.42
Compound (SMILES): Ic1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: BRLYHLKTEZGXJD-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 419.27, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N(C)CCN(CC)CC)c2c(=O)[nH]1
InChIKey: QVORYAWWYSUCJJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.68, ALogP 4.91, HBA 6, HBD 1, PSA 74.23, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cc1
InChIKey: DRVBHPBGFGRENM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.61, ALogP 5.59, HBA 7, HBD 3, PSA 109.75, QED 0.26
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc4ccn(C)c4c3)c1)c1ccccc12
InChIKey: NANNOADHYLZMPU-NHZFLZHXSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at human LXRbeta transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.69, ALogP 7.43, HBA 4, HBD 0, PSA 54.78, QED 0.27
Compound (SMILES): NC(=O)Cc1[nH]c2ccc(Cl)cc2c1Cc1ccccc1
InChIKey: RTVLNBOBFIJMEL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.77, ALogP 3.44, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CC(C)c1c(CC(N)=O)[nH]c2ccc(Cl)cc12
InChIKey: IFPRJIBVYBLMFW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.73, ALogP 2.97, HBA 1, HBD 2, PSA 58.88, QED 0.86
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(F)c1OC
InChIKey: UIIXJLLQKFFGKU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.48, ALogP 3.56, HBA 6, HBD 2, PSA 72.64, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2cccc(C)c2)CC1
InChIKey: RLCFFGODQRHHOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.61, ALogP 2.79, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)n[nH]c12
InChIKey: LOVXTLJVBKIDNT-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.8, ALogP 2.98, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): Cc1cccc(-n2cc(C(=O)NCCN3CCOCC3)c(-c3ccccc3)n2)c1
InChIKey: LDVPAEMFIMGJSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 2.91, HBA 5, HBD 1, PSA 59.39, QED 0.7
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: DNWIBFXHQBOSSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains were grown in parallel in 24-well blocks in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage from a frozen stock (multiplicity of infection=0.4) and incubated with shaking at 32° C. until lysis (90-150 minutes). The lysates were centrifuged (6,000×g) and filtered (0.2 μm) to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific phage binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 40× stocks in 100% DMSO and directly diluted into the assay. All reactions were performed in polypropylene 384-well plates in a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.48, ALogP 3.23, HBA 4, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): COCCN1CCC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: WNTWPMDPWXFJJJ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.9, ALogP 3.8, HBA 5, HBD 2, PSA 66.07, QED 0.68
Compound (SMILES): O=C(Cc1ccncc1)NCCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2
InChIKey: MBQCSAABHRYJOG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 453.55, ALogP 3.46, HBA 5, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): Cc1ccn2c(-c3ccc(O)cc3)c(N)nc2c1
InChIKey: MUCQSAHJCJDIRZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 239.28, ALogP 2.6, HBA 4, HBD 2, PSA 63.55, QED 0.69
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]c2c1=O
InChIKey: UTSVADVXKCTABF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.58, ALogP 3.35, HBA 7, HBD 5, PSA 145.68, QED 0.17
Compound (SMILES): Cc1ccccc1C(=O)N(Cc1ccc(C(=O)NO)cc1)Cc1nnnn1C1CCCCC1
InChIKey: QFWBPAULPSOGQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.53, ALogP 3.45, HBA 7, HBD 2, PSA 113.24, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIKey: CPQCLGGPYLETEY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 585.52, ALogP 6.62, HBA 6, HBD 3, PSA 98.83, QED 0.23