lovingscience/chembl-v37-raw-activities huggingface dataset:
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: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 641.58, ALogP 5.17, HBA 5, HBD 2, PSA 92.7, QED 0.35
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1212.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)c(C2CCCC2)c1)C(=O)O
InChIKey: IXTUNGODPWUWHO-PKQMNGDDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Rlucll-beta-arrestin2 assessed as induction of beta-arrestin2 recruitment to receptor incubated for 30 mins by BRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1690.03
Compound (SMILES): COc1ncc(-c2cc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: BTLBFTXHIOZUGF-IYBDPMFKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 523.62, ALogP 3.05, HBA 8, HBD 2, PSA 122.75, QED 0.51
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)c(Cl)c4)CC3)noc2c1
InChIKey: PMQRGOWDOYXFIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki = 163.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: SZOGWFMMFBPZTI-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
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 FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): COc1ccccc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: QEUWXRKGMNJLQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 380.49, ALogP 3.74, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): Clc1cnc(CNc2cc3sncc3cc2Cl)s1
InChIKey: GFNMKESSHVFPQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level measured after 1 hr by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-VFZGUZRASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate incubated for 10 mins prior to testing by spectrophotometry based esterase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): CN(Cc1cccc(O)c1Cl)C(C1CCCC1)C(F)(F)F
InChIKey: MEDYRJGDKGOLCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 321.77, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)(F)CN)CC3)c2[nH]c1=O
InChIKey: YTQRBAXLTKDECT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human partial length BRD4 BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.49, ALogP 2.03, HBA 6, HBD 3, PSA 113.34, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CC(O)C4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: JLUXEIBYLLFPTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human Mer expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 575.56, ALogP 2.76, HBA 10, HBD 3, PSA 160.68, QED 0.3
Compound (SMILES): CC(=O)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
InChIKey: NACPOCRTATWMHW-PWRODBHTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 555.49, ALogP 5.65, HBA 3, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: IOGIGYIOQXLVQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.25, ALogP 3.49, HBA 4, HBD 3, PSA 114.43, QED 0.61
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCc1ccccc1
InChIKey: SOLQHOLUTCBJLO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-expressing ELucC by beta arrestin2 recruitment assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 360.49, ALogP 1.82, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RKXQJIMZIXMNMR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.32, ALogP 2.41, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YDOBLHNGDZEPIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.37, ALogP 1.94, HBA 4, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WMIOPMXBAJQACL-XSFVSMFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 486.34, ALogP 4.76, HBA 5, HBD 2, PSA 100.54, QED 0.37
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(OS(N)(=O)=O)cc1
InChIKey: ABPBKTMCQQPUMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 127.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.5, ALogP 0.39, HBA 8, HBD 3, PSA 154.41, QED 0.29
Compound (SMILES): COc1cccc(-c2oc(CCC(=O)O)nc2-c2ccccc2)c1
InChIKey: JLLYLYAWTGEXCF-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 full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.35, ALogP 4.03, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)cc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: CZIBKUPNJABACD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.3, ALogP 4.73, HBA 4, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: YJCBZFOQHODYOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to FABP4 (unknown origin) by microscale thermophoresis analysis
Measurement: Kd = 3140 nM (pChEMBL 5.5)
Descriptors: MW 497.52, ALogP 5.53, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): FC(F)c1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cc1
InChIKey: DGHZTCYQJGDRNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): COc1ccccc1C1CC1CNCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CC1
InChIKey: RBTSCAZNUBZVQW-YURCPOFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.63, ALogP 4.32, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)c1
InChIKey: YFTWZIICBFJKLY-XGNJWNESSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 601.7, ALogP 5.07, HBA 6, HBD 2, PSA 114.46, QED 0.21
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1
InChIKey: CGDRNYQWTORWBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.42, ALogP 3.79, HBA 9, HBD 1, PSA 118.49, QED 0.42
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2cn13
InChIKey: IKUIGBXUTOOMRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 512.55, ALogP 3.51, HBA 8, HBD 2, PSA 127.58, QED 0.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DGWKKXZJRYOKLQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 489.45, ALogP 7.04, HBA 4, HBD 2, PSA 83.56, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: QBNCLHVZCGFCOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 473.95, ALogP 5.21, HBA 6, HBD 1, PSA 97.73, QED 0.35
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: WQEQCBRZPJAUNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 398.48, ALogP 3.88, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(O)c1cccc(COc2cccc3c2CCC3)c1
InChIKey: FQVZNVCVTFLCTE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VGBOXKMRZYMULK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: XVZYEFVKTLWOOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.39, ALogP 5.36, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JTRIZQWMYZHDES-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGI2 production
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.98, ALogP 6.14, HBA 6, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: QKTFKZLLNYCXES-FTJBHMTQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Oc4ccccc4Cl)ccc32)cs1
InChIKey: JAPSMYSZFOTZPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.86, ALogP 4.89, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HESBKZYQLSNUJF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Mus musculus
UniProt: P06151
Assay: Inhibition of LDHA in wild type CD1 mouse primary hepatocyte assessed as inhibition of lactate production using pyruvate as substrate measured after 30 mins by LC-MS analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 655.72, ALogP 3.99, HBA 11, HBD 4, PSA 207.04, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2nc3ccccc3s2)cc1
InChIKey: FGANEQSGFOENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.46, ALogP 1.67, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQCZOBZKBAZEJU-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 931.16, ALogP -0.49, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): CC(C)c1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: NYKXCRLJKONENG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 767.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.56, ALogP 2.07, HBA 5, HBD 1, PSA 100.78, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GZJIPUXBBMCZCH-UNHORJANSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1111.32
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of N-terminal GST-tagged human recombinant full length HDAC5 expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: QLEAZXNEYDHBJE-BAQBVXSRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 930.63, ALogP 3.65, HBA 6, HBD 6, PSA 185.51, QED 0.07
Compound (SMILES): O=C(O)CCCCCSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIKey: ANRGNNSUQLCKLH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.46, ALogP 4.07, HBA 6, HBD 1, PSA 80.9, QED 0.45
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCCN1CCN(c2ccccn2)CC1
InChIKey: QIWDESFBOGLASL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 369.9, ALogP 3.69, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)(c2ccccn2)N1
InChIKey: PWTMEJOXAUSTDY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.88, ALogP 2.04, HBA 5, HBD 2, PSA 94.64, QED 0.69
Compound (SMILES): CC(C)(C)CNC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: VYNVIHJDBGWNKO-WUFINQPMSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.64, ALogP 5.02, HBA 3, HBD 3, PSA 44.29, QED 0.4
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AZPZBPNFCIMCGA-SIDQARSZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 902.12, ALogP 0.17, HBA 12, HBD 9, PSA 280.52, QED 0.05
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): COc1ccccc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: YSJHXKOMHWRLNV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.52, ALogP 4.13, HBA 4, HBD 2, PSA 59.59, QED 0.6
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BVIDZAGIDOQWSF-IGKWTDBASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 504.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.17, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD3 BD1/BD2 Y348A mutant (1 to 435 residues) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: ZSZQWDGBZAXLBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 384.38
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: FFGFZIDXGSOSHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 412.51, ALogP 4.27, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): c1ccc2c(-c3ccc4n[nH]nc4c3)c[nH]c2c1
InChIKey: UPJDIMIGNHUVQU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2c(cccc24)-c2cnc1[nH]2)CC3
InChIKey: XTDKCXUQMVXUHE-SFMHXDGCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: RGZUYPIISREBSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.49, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: QZBVZNKZPACUDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.45, ALogP 3.71, HBA 5, HBD 3, PSA 95.66, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.51, ALogP 1.62, HBA 13, HBD 4, PSA 200.02, QED 0.2
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
InChIKey: RCMJXOWHNPWZBG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged HDAC4 (627 to 1084 residues) expressed in Sf9 insect cells using Nepsilon-Trifluoroacetyl L-lysine as substrate by fluorescent microplate reader assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.31, ALogP 1.85, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HRSOTZFHFDXFAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-fusion tagged VEGFR2 cytoplasmic domain (790 to 1356 end residues) expressed in Sf21 insect cells
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 462.55, ALogP 3.25, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 572.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 328.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: SBNOWXXHMKPULR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 504.55, ALogP 3.81, HBA 10, HBD 3, PSA 134.87, QED 0.25
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: ALYITJGZKUWHQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 846.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 375.37, ALogP 0.64, HBA 7, HBD 3, PSA 156.75, QED 0.6
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JQCQAOKPLACZCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human Daudi cells assessed as suppression H3K27 trimethylation measured after 72 hrs by immunoblot analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): Cc1c(F)cncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: DFQQSYDMGWRPAN-PWSUYJOCSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: c-KIT Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), Manganese(II) chloride (MnCl2), Bovine serum albumin (BSA) and dimethylsulfoxide (DMSO) were purchased from Sigma-Aldrich. Tris-HCl buffer was purchased from Biosesang. c-Kit kinase and Poly (4:1 Glu, Tyr) Peptide were purchased from Signalchem.c-Kit kinase activity was measured by Promega's ADP-Glo Assay. In this assay, Recombinant human c-Kit (100 ng) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Poly (4:1 Glu, Tyr) (250 ng/μl) and 5 μL of ATP (250 μM) in buffer (40 mM Tris, 7.5; 20 mM MgCl2; 0.1 mg/ml BSA; 2 mM MnCl2; 50M DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 2 hr. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at 30° C. for 45 min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30 min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 3129 nM (pChEMBL 5.5)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21
InChIKey: CYQFCXCEBYINGO-DLBZAZTESA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 transfected in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by liquid scintillation spectroscopy
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RUQQBOVFRBIOBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 228.3, ALogP 1.49, HBA 3, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: KLWDASCCKLVLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 763.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 409.53, ALogP 0.98, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCC(C(=O)NO)CC3)c2cc1OC
InChIKey: OZWCKQYBEFXDQE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 439.51, ALogP 4.54, HBA 7, HBD 3, PSA 105.85, QED 0.37
Compound (SMILES): CCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: MIGCLPHEGAEITL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 409.5, ALogP 2.58, HBA 7, HBD 2, PSA 105.95, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: CEUSZLVORFRBCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human full length recombinant BLK by radiometric scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.47, ALogP 6.06, HBA 5, HBD 2, PSA 85.83, QED 0.24
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: UXYDXGKJWBUZOQ-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 390.8, ALogP 3.95, HBA 4, HBD 1, PSA 70.69, QED 0.73
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VHTXHRSNMNSQEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6 (unknown origin) by Off-chip mobility shift assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.36, ALogP 2.52, HBA 5, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3sccc3Br)CC2)cc1
InChIKey: NDHFXCJKXJLOMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.36, ALogP 1.76, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: LSYJOCCAIPRYCZ-OBJOEFQTSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human MMP10 catalytic subunit by fluorometric analysis
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP -3.09, HBA 7, HBD 9, PSA 221.39, QED 0.05
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccn3)c(=O)oc2c1
InChIKey: KMEQCPPYMZPAHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cell membrane assessed as increase in GTPgammaS binding pretreated for 30 mins followed by [35S]GTPgammaS addition for 90 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human RORgammaT co-expressed with Gal4-luciferase reporter in human Jurkat cells incubated for 18 hrs by Steady-Glo luciferase reporter based luminescence analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFYXFYWCCDXVIA-YFUOVJHYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 902.16, ALogP 1.03, HBA 12, HBD 9, PSA 263.45, QED 0.04