lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: SQAAUQSVBJCIAT-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.48, ALogP 5.51, HBA 5, HBD 2, PSA 92.79, QED 0.29
Compound (SMILES): Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1
InChIKey: UQIUWUJYJBQZBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1
InChIKey: ISSPYIQTARKDDG-RRXSNJIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 531.55, ALogP 6.09, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)CCc4ccccc4)cc3oc2=O)c1
InChIKey: SOPXALUNLXHQBT-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 534.63, ALogP 5.32, HBA 6, HBD 3, PSA 125.71, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: YNKYOTUZEIAWLY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 461.49, ALogP 6.19, HBA 4, HBD 1, PSA 66.19, QED 0.39
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(Cl)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: DBNDRMANPSPBJX-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 570.05, ALogP 4.57, HBA 7, HBD 3, PSA 149.23, QED 0.22
Compound (SMILES): C[C@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: SEPZBDMAVFVQDK-AWEZNQCLSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 3.89, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: GEYXHSVMIWQBSG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 562.11, ALogP 5.81, HBA 6, HBD 3, PSA 91.13, QED 0.25
Compound (SMILES): COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4cc(OCCCC(=O)O)cc(C)c4O3)CO2)cc1OC
InChIKey: PEYPOFNYLWGSJK-YAVREEBMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 662.86, ALogP 9.24, HBA 7, HBD 1, PSA 92.68, QED 0.13
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCNCC6)ncnc5c4)n3)ccc2nn1C
InChIKey: FHPOPNDOFQGPBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.59, ALogP 4.25, HBA 9, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): CC(NNC(=O)c1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: VVBVERYXPHOGOU-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.43, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1.O=CO
InChIKey: KILRHXHNWGQKSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-stimulated IFNgamma production preincubated for 1 hr followed by cytostim stimulation and measured after 20 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1ccc(CC2(c3ccccc3)NC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: BXUBNMCAERYYQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.48, ALogP 3.3, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): NC1CCN(CCCCC2CCN(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
InChIKey: QKAUODHATQOXIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 489.66, ALogP 4.22, HBA 5, HBD 2, PSA 81.91, QED 0.57
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3)n1)CN(C)CC2
InChIKey: LNBDYWDRLLRFHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 429.45, ALogP 4.98, HBA 6, HBD 2, PSA 62.31, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cc1
InChIKey: FUDRKRVVCAMFCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CNC(=O)C3)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: UQXLIDWRNCZRIO-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 562.46, ALogP 3.17, HBA 8, HBD 2, PSA 95.92, QED 0.53
Compound (SMILES): CN(C)c1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc1
InChIKey: XXCZCTHNXMTPAU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.57, ALogP 4.54, HBA 7, HBD 2, PSA 87.22, QED 0.46
Compound (SMILES): CN(Cc1cccc(O)c1Cl)CC1(c2ccc(OCCN3CCCCC3)cc2F)CCCC1
InChIKey: YJLMGUUJNKEKCY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 475.05, ALogP 5.99, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CN(C)C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)C1
InChIKey: NJJOHHUHXMSTCX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 429.35, ALogP 4.62, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: FPGWZJBEMYIPFC-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 501.63, ALogP 4.46, HBA 4, HBD 3, PSA 110.52, QED 0.28
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@H](O)[C@@H](O)COc3cccc2c3)cc1OC
InChIKey: KMMZNLFAOHLXKG-MVTSDCAPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): COc1ccc(C(=O)O)cc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: XSDQFTHGJBVDQC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 535.02, ALogP 6.14, HBA 7, HBD 1, PSA 98.49, QED 0.33
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6C[C@@H]7C[C@H]6CN7)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: XUVVUMSWVNHLDH-PJNBYRSHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.55, ALogP 2.82, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WRIKHSDOGYQBSJ-KIIKPOHQSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1259.73
Compound (SMILES): COc1cccc(C2CON=C(c3ccc(-n4cnc(C)c4)c(OC)n3)N2)c1
InChIKey: ZQWGXAHXPAARGF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 379.42, ALogP 2.62, HBA 8, HBD 1, PSA 82.79, QED 0.73
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)c1
InChIKey: QEQROSDSABTGMM-OYSXGLALSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 634.72, ALogP 6.16, HBA 4, HBD 2, PSA 92.34, QED 0.18
Compound (SMILES): Cc1nnc(-c2ccccc2OCc2ccccc2)o1
InChIKey: CZGQGYYIFCHHRA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOC(=O)c1cc2c3c(c(C)cc2oc1=O)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CC3
InChIKey: GGIAVZYLLLFAIH-VDUKLLEGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 552.71, ALogP 6.51, HBA 7, HBD 2, PSA 106.2, QED 0.17
Compound (SMILES): O=C(O)CCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1
InChIKey: VMFNSKLJJUTIMP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 546.65, ALogP 3.99, HBA 8, HBD 2, PSA 122.47, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCC2NC(=O)NC2=O)CC1
InChIKey: MXXDNXVZZLLILP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.39, ALogP 0.33, HBA 5, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: DWARRSITHQNDEU-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): O=C(C1CCCN(c2nc3ncccc3s2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YGSGVPNSNSXWFX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin)
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 465.58, ALogP 2.98, HBA 8, HBD 0, PSA 71.03, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ocnc3c2)cnc1Cl)c1ccccc1
InChIKey: IDYZBGVRQNHAHQ-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) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.83, ALogP 4.34, HBA 5, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(OC(=O)CCCCCCCC/C=C\C/C=C\CCCCC)c12
InChIKey: OQWLCVWZKFPMRI-RYCUGWILSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 964.52 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.74, ALogP 8.38, HBA 3, HBD 1, PSA 45.33, QED 0.1
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCN(C(C)=O)CC1
InChIKey: QBSZFDKJBCZTIQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493, ALogP 5.12, HBA 5, HBD 0, PSA 51.24, QED 0.49
Compound (SMILES): COc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: CUVLPOCXZYLQBD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.46, ALogP 5.36, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: HZMQXNZSFFXKMT-LCPJFFRWSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1093.33
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3ccsc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: WLBYQFQSNKYYOI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.44, ALogP 5.63, HBA 5, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccs4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: QBZAVSUPRRASFS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.37, ALogP 5.83, HBA 6, HBD 3, PSA 104.31, QED 0.32
Compound (SMILES): N=C(N)NCCCCC(=O)NC1CCN(CCCCC2CCN(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: RAANBNBBMKHHCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 630.84, ALogP 4.03, HBA 6, HBD 5, PSA 146.89, QED 0.13
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1
InChIKey: XEAULLCUBVRART-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.56, ALogP 7.16, HBA 4, HBD 2, PSA 79.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: DUDHMASFTOTPEE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of NPP1 (unknown origin) transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.04, ALogP 6.37, HBA 6, HBD 1, PSA 86.11, QED 0.26
Compound (SMILES): Cc1ccn(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)n1
InChIKey: SLRRISSZIWWELB-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) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.51, ALogP 1.58, HBA 8, HBD 3, PSA 136.02, QED 0.55
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: MKWWAMHXYMNMNC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.79, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): N=C(N)NCCCCCCCCCCC(=O)NCCCC[C@H](NC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: VMHCYVXCLJAPOJ-JYUUXGOASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 788.48, ALogP 3.81, HBA 7, HBD 10, PSA 243.44, QED 0.03
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: LVVXGZHNCFJNKF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccc(Cl)c(Cl)c3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: RWEOPLYYVPOQMD-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 527.29, ALogP 5.45, HBA 6, HBD 2, PSA 110.3, QED 0.35
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: HCPUUCAURFCUCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 5583 nM (pChEMBL 5.25)
Descriptors: MW 506.59, ALogP 1.92, HBA 10, HBD 1, PSA 132.36, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCN)NC1=O
InChIKey: JSPLGMRHBOAVQP-VTWSTLNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1120.39
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NCCN2CCOCC2)cc1
InChIKey: SELCCBYYCQBITD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.59, ALogP 4.14, HBA 8, HBD 1, PSA 77.06, QED 0.39
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(F)c1F
InChIKey: WGJBJZDAAMFRHS-ZVAWYAOSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.7, ALogP 7.36, HBA 6, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(F)c1
InChIKey: IUENVVYTSBJEAP-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 316.72, ALogP 2.96, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: LNKCWKZBKUCUBC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 311.34, ALogP 2.28, HBA 3, HBD 2, PSA 84.66, QED 0.89
Compound (SMILES): COc1ccc(Nc2nsc3ccccc23)cc1
InChIKey: VEHZZRAGNFLZOQ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 256.33, ALogP 4.05, HBA 4, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIKey: LSQOLRUKRIEHLA-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 675.58, ALogP 7.95, HBA 7, HBD 1, PSA 111.08, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: RTTFNCLHEGUOEO-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 468.51, ALogP 0.98, HBA 7, HBD 2, PSA 134.77, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCCC(F)(F)C4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: LSAFKHYVPYIVCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 631.7, ALogP 5.26, HBA 8, HBD 2, PSA 131.41, QED 0.26
Compound (SMILES): CCn1cc(O)c(=O)cc1/C=C/c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZQMSWJRPAQNNNT-JXMROGBWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor by TR-FRET assay
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 382.5, ALogP 4, HBA 5, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccccc43)C[C@@H]21
InChIKey: DWNULWBSCIJVRK-DNCGZWEUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.92, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): O/N=C(/Nc1cccc(Cl)c1)c1ccc2occc2c1
InChIKey: GICRDZCYPBVRPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.72, ALogP 4.33, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC3CCOCC3)cc(Cc3ccccc3)n2)nn1
InChIKey: XWCQZFHNCBKPPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.48, ALogP 2.62, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MFMGCNRBRYJVAT-OYDLWJJNSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.72, ALogP 4.69, HBA 7, HBD 3, PSA 78.24, QED 0.51
Compound (SMILES): CCOc1cc2c(cc1OCC1CC1)CCN1CC(CC(C)C)C(O)CC21
InChIKey: XOZBGKMZJHQSNS-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 21.45 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.54, ALogP 4.2, HBA 4, HBD 1, PSA 41.93, QED 0.78
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C
InChIKey: NJQONGHAIYGHFF-SFTDATJTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.75, ALogP 7.39, HBA 6, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): N[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1
InChIKey: CKUYVNUTAMQXJN-VXESANQCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 401.46, ALogP 2.55, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)c1ccncc12.[Na+]
InChIKey: GLFOOFIJASFBTJ-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.77, ALogP 5.41, HBA 2, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): O=C(Nc1cncnc1Oc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: LZZNLUAFEBWFSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly(Glu:Tyr)(4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.3, ALogP 4.68, HBA 4, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: FJCKNFUOMJEEFR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.73, ALogP 2.08, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XTWBDQYZPFVIHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.93, ALogP 4.37, HBA 6, HBD 0, PSA 74.08, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: TYHPXLGSETWUHC-KQQMQGIYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 795.95, ALogP 3.21, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): Cc1cc[n+](CCCCCCCCCCCCCCOC(=O)c2c(O)cc(O)c(Cl)c2C)cc1.[Br-]
InChIKey: HFUOXBKSFZUART-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 491.09, ALogP 7.19, HBA 4, HBD 2, PSA 70.64, QED 0.15
Compound (SMILES): CCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: SBHBYDQTIOOFNY-BKUYFWCQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 5024 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.49, ALogP 5.34, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CC(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XMYROHLCJWMOSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 676.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 361.47, ALogP 2.19, HBA 4, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIKey: BCKQIDIXDOCRCK-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) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.53, ALogP 1.79, HBA 8, HBD 3, PSA 136.02, QED 0.54
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FOCXWYINTPLCHG-CYBMUJFWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 357.35, ALogP 2.07, HBA 7, HBD 2, PSA 116.15, QED 0.66
Compound (SMILES): CCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1
InChIKey: CZHUIHXXAJKBKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 508.71, ALogP 5.38, HBA 6, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): NCc1ccc(-c2ncc(OCc3ccccc3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: HCRZUVWLMJLNHA-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.51, ALogP 6.11, HBA 5, HBD 1, PSA 74.17, QED 0.34
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: XFHRHDXYFBXLIQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 77900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 440.37, ALogP 2.99, HBA 5, HBD 2, PSA 118.77, QED 0.4
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1OC
InChIKey: QHYDZMMXOLOKOS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.38, ALogP 2.67, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): NS(=O)(=O)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: NCNRCEJPYGIIKM-QKNQBKEWSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 634.57, ALogP 3.91, HBA 5, HBD 2, PSA 123.4, QED 0.37
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccc(Cl)cc1
InChIKey: RLHNDTLEKOCIPV-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccccc23)cc1C1CCCC1
InChIKey: RAWJLYJQCYKFKV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 318.38, ALogP 4.65, HBA 3, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)c1[N+](=O)[O-]
InChIKey: VYZCVOJLTFWRDL-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 503.39, ALogP 4.05, HBA 8, HBD 2, PSA 153.44, QED 0.4
Compound (SMILES): CCc1ccccc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BBFBYFJYUHDKCB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 559.13, ALogP 6.31, HBA 6, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
InChIKey: IZYVMHSGDZFGFW-CQCPRZHPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 614.5, ALogP 0.92, HBA 12, HBD 5, PSA 197.85, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccsc4)n3)cc1)CC2
InChIKey: OHZVKWLSLDMHTR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 626.74, ALogP 5.28, HBA 11, HBD 1, PSA 112.86, QED 0.21
Compound (SMILES): CN(C)CCCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: KSCYGLQJYYKMIV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): O=c1oc2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: FCMKRYXCALKDKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.43, ALogP 2.17, HBA 6, HBD 0, PSA 58.69, QED 0.69
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(CN4Cc5occc5C4=O)c(F)c3)ccc2n1
InChIKey: KVRGTUYUKZVPDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 992 nM (pChEMBL 6)
Descriptors: MW 379.37, ALogP 4.27, HBA 4, HBD 0, PSA 51.27, QED 0.53
Compound (SMILES): NCc1ccc(-c2nc(OCCN3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: HEVIKSSYJLTYMI-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.56, ALogP 3.81, HBA 7, HBD 2, PSA 89.44, QED 0.42