lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)n1
InChIKey: HAWIAVPLXUYCRU-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: VKEMFYQLDGEPPC-XMHGGMMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.67, ALogP 5.71, HBA 6, HBD 1, PSA 56.25, QED 0.18
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2cnccn12
InChIKey: CBLVNPKXHYVYCY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 6.22, HBA 8, HBD 2, PSA 109.82, QED 0.29
Compound (SMILES): C[C@@H](O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NZSQBRZWARZNQH-ZYKMVCIOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 37.99 nM (pChEMBL 7.420000076293945)
Descriptors: MW 543.79, ALogP 6.79, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2ccccc2Br)cc1
InChIKey: PVAZHPAUIJUNRE-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 phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 218.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C5CCCC5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: BBERQXOGLDKPGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.52, ALogP 5.52, HBA 5, HBD 3, PSA 104.7, QED 0.32
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncccn5)C4)C3=O)c(=O)oc2c1
InChIKey: VQLZTFGALYLVED-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.56, ALogP 2.48, HBA 8, HBD 1, PSA 111.88, QED 0.4
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3c2Cl)s1
InChIKey: XJFSNMBDCPUFPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: WPCCJSLETMQZDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.52, ALogP 4.91, HBA 5, HBD 3, PSA 84.61, QED 0.34
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: IPDSWKWRFXBIMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 590.59, ALogP 4.93, HBA 8, HBD 2, PSA 127.56, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C(N)=O)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nn2cccc12
InChIKey: MNZVWJGZHPRAEW-JXMROGBWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.46, ALogP 4.25, HBA 7, HBD 2, PSA 118.33, QED 0.45
Compound (SMILES): CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)cc3n2)CC1
InChIKey: HGKZOELAYABZRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 470.56, ALogP 2.01, HBA 8, HBD 3, PSA 141.75, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XSQYRZQLCXWALM-OYKKKHCWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.51, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CO2
InChIKey: PURQKJCVFGGRBZ-MHZLTWQESA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 514.59, ALogP 2.26, HBA 11, HBD 2, PSA 113.57, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCC5CCCCC5)ncc34)CC2)cc(C)n1
InChIKey: MLEGYBAUGFHNOW-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.74, ALogP 5.93, HBA 7, HBD 2, PSA 96.17, QED 0.4
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nc12
InChIKey: KAPAUCQOBGHPCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 680.71, ALogP 4.3, HBA 11, HBD 2, PSA 156.94, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)c(OC)c1
InChIKey: YYCOYNCWMSPDME-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 4396.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.49, ALogP 7, HBA 5, HBD 1, PSA 56.27, QED 0.29
Compound (SMILES): O=C(O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: QTSOYTROXHIDLP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP 2.67, HBA 6, HBD 2, PSA 93.57, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2OCc2ccccc2)on1
InChIKey: WDAVMBMFBORGAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 4.23, HBA 3, HBD 0, PSA 35.26, QED 0.71
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)OCC)c(O)c1-c1c(OC)cccc1OC
InChIKey: XRLABGSRYMWXES-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.42, ALogP 3.28, HBA 6, HBD 2, PSA 97.85, QED 0.69
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(-c2ncccc2C#N)n1
InChIKey: YFBSGAGEQVAKAL-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 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 448.47, ALogP 1.53, HBA 10, HBD 1, PSA 162.56, QED 0.46
Compound (SMILES): Cc1cc(CNc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: VTWKKVMXCINXIZ-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 344.72, ALogP 4.37, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): CC1CCN(CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: FCAUWCISADYVAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 479.64, ALogP 5.89, HBA 5, HBD 0, PSA 41.74, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIKey: NDYQAXYXNYMPFL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 281.29, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CN1C(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: DECQXXGAMSDWET-WSPIMTGWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 930.04, ALogP 8.36, HBA 12, HBD 2, PSA 169.42, QED 0.1
Compound (SMILES): CC(=O)c1cc(Cc2ccnc(N3CCc4c(C(=O)NC5CCN(CCO)CC5)cccc43)c2)ccc1F
InChIKey: ZHQOMWVVXIDAQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 516.62, ALogP 3.89, HBA 6, HBD 2, PSA 85.77, QED 0.44
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1F)-c1ccnc3ccc-2cc13
InChIKey: XQGSZTFWLXGLGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.58, ALogP 5.16, HBA 6, HBD 2, PSA 110.28, QED 0.3
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: DJLIYOROHHWHGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.45, ALogP 2.43, HBA 5, HBD 1, PSA 89.33, QED 0.69
Compound (SMILES): COc1cc(-c2noc(COc3cc(C)nc4cccc(C)c34)n2)cc(OC)c1OC
InChIKey: NAPXQVUQYOKUGS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 421.45, ALogP 4.51, HBA 8, HBD 0, PSA 88.73, QED 0.43
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: JQQQJMZBOAYKKR-IZAXUBKRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-labeled substrate measured after 1.5 hrs by TR-FRET LANCE method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): O=C(Nc1cnn(CCO)c1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: HDPLYHOQTHNEDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 9.74 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.49, ALogP 4.23, HBA 6, HBD 2, PSA 83.28, QED 0.38
Compound (SMILES): Cc1cn(CCCN(C)C)c2ccc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)cc12
InChIKey: VGPCSFVRUVKAMJ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 157.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.53, ALogP 3.24, HBA 6, HBD 1, PSA 83.88, QED 0.49
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N12
InChIKey: IWKUMBZDNOWPAT-UNCTUWKVSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.57, ALogP 9.99, HBA 2, HBD 0, PSA 32.78, QED 0.25
Compound (SMILES): O=C(O)CCCC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: KVCOKUQHRUQGEF-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 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 412.32, ALogP 2.35, HBA 5, HBD 2, PSA 118.77, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(Oc3ccncc3-c3cnn(C)c3)cc2)c(=O)n1-c1ccc(F)cc1
InChIKey: HGASZGJFGBACDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 496.5, ALogP 4.52, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(C)ccc(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1
InChIKey: NPGVJKXGEGCRKI-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 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 438.94, ALogP 5.61, HBA 6, HBD 0, PSA 53.35, QED 0.41
Compound (SMILES): Oc1cccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)c1
InChIKey: MZDAVISMAIQLCR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.3, ALogP 3.25, HBA 7, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: SRGSXTJJXYVFHF-OGWOLHLISA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 540.52, ALogP 1.74, HBA 10, HBD 3, PSA 162.32, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc3n2)sn1
InChIKey: GAOULAXOTDUVNS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 415.95, ALogP 4.37, HBA 7, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): Cc1cc2sncc2cc1N(C)Cc1ncc(Cl)s1
InChIKey: LPAXBOAHBYNOBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.85, ALogP 4.35, HBA 5, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)nc2c1CCCC2
InChIKey: OEHQJRHTJFMGGP-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.53, ALogP 6.11, HBA 6, HBD 1, PSA 94.62, QED 0.47
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC1CCOCC1
InChIKey: RVJSQFAXPRLZRJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.37, ALogP 3.57, HBA 6, HBD 2, PSA 82.86, QED 0.83
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(Nc4ccc(O)cc4)c3n2)cc1)N1CCNCC1
InChIKey: VPJLAZUHVNGPLW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.48, ALogP 3.19, HBA 7, HBD 3, PSA 103.27, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)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: UWJWREBHCLXDRR-WBMNSFSHSA-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 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 859.09, ALogP 1.49, HBA 11, HBD 9, PSA 260.21, QED 0.05
Compound (SMILES): CC(C)(N)CCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: QCHCXIAOYLDHOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 365.36, ALogP 3.04, HBA 7, HBD 3, PSA 112.54, QED 0.72
Compound (SMILES): c1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIKey: ROZMRQIGLFGPCJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.5, ALogP 5.01, HBA 8, HBD 1, PSA 76.06, QED 0.5
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1N[C@H]1C[C@@H](O)C1
InChIKey: ZLGMWRLHHPXYQS-BETUJISGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.34, ALogP 2.91, HBA 6, HBD 3, PSA 93.86, QED 0.76
Compound (SMILES): NCCCCCC1(C(=O)O)CCCCCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: YKJIFLVZYLYOAK-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.36, ALogP 2.95, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=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: JLCIMFIWYBQZMH-GHGDASMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1400
Compound (SMILES): N#CC1=C(C#N)c2ccc(NCCO)c3cccc(c23)C1=O
InChIKey: GHHCEAQSAXVHPN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.29, ALogP 2.24, HBA 5, HBD 2, PSA 96.91, QED 0.9
Compound (SMILES): COC(=O)CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O
InChIKey: OFUDJOXYIXXMQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 300.32, ALogP 1.87, HBA 6, HBD 2, PSA 93.03, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)[C@H](C)n1cccc(NC(=O)Oc2ccccc2)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FARUANKYCJRTGW-QASNXKAYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 589.59, ALogP 6.47, HBA 8, HBD 2, PSA 124.96, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: CZYALTGXIQQGCT-NSYGIPOTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 511.63, ALogP 6.28, HBA 5, HBD 4, PSA 115.92, QED 0.19
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(N4CCCC4)nc3cc2OC)[nH]1
InChIKey: LEGQHRJRAAFESX-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 600.81, ALogP 6.05, HBA 7, HBD 2, PSA 103.45, QED 0.23
Compound (SMILES): O=C1CCC(=O)N1S(=O)(=O)c1ccccc1
InChIKey: QKNHKZFLCNTIFR-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of human PARL transfected in HEK293T cell membrane assessed as inhibition of FP-Rh labeling treated with compound for 30 mins prior to FP-Rh addition by competitive ABPP based analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 239.25, ALogP 0.52, HBA 4, HBD 0, PSA 71.52, QED 0.71
Compound (SMILES): C[C@](O)(Cn1ccc(-c2ccc(F)cc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XQVIEWAJAYEUKX-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.39, ALogP 4.57, HBA 4, HBD 2, PSA 78.05, QED 0.58
Compound (SMILES): COc1c(OCc2cccc(F)c2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: MAGYTINGYORCCI-JXMROGBWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.64, ALogP 7.39, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccc(F)cc2)nn1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: DHLFALGEKMYIFT-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 434.35, ALogP 2.76, HBA 7, HBD 2, PSA 116.72, QED 0.6
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(-c3ncc[nH]3)cc(OCCCN3CCOCC3)c21
InChIKey: BGJMXKZYDQAUJC-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 872.99, ALogP 3.64, HBA 14, HBD 4, PSA 238.64, QED 0.08
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(C#N)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: URCXMFYRFOBWQT-VWLOTQADSA-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.63, ALogP 3.63, HBA 8, HBD 3, PSA 173.02, QED 0.23
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(CC3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GPQKRDLDDKHLKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 618.64, ALogP 4.44, HBA 10, HBD 1, PSA 120.58, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cccc(-c2n[nH]c3cc(F)ccc23)c1)C1CCCCC1
InChIKey: UMRHQAQKFPKSSL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.45, ALogP 4.44, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(OCCN(C)C)c(=O)n3c2)c1
InChIKey: QVHMSIABAVOFMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.59, ALogP 2.79, HBA 9, HBD 1, PSA 80.57, QED 0.43
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc2c1OC[C@H]2c1ccccc1
InChIKey: RUCLUVFBZKLKKP-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.33, ALogP 1.67, HBA 3, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccc5cccnc45)n3)cc1)CC2
InChIKey: PJCNIGJMZHBDBB-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc12
InChIKey: FHTPBVYWWVPCHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 400.36, ALogP 3.67, HBA 5, HBD 3, PSA 101.62, QED 0.49
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)N[C@@H](C(=O)NO)c1ccccc1
InChIKey: PVGIKFLEJLNHQK-MRXNPFEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 409.45, ALogP 1.47, HBA 6, HBD 5, PSA 135.27, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: IDAQUZHJQGZWLK-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 26380 nM (pChEMBL 4.579999923706055)
Descriptors: MW 520.95, ALogP 4.86, HBA 4, HBD 4, PSA 124.18, QED 0.26
Compound (SMILES): O=C1NCc2c1cc(OC1CN(C(=O)C3CC3)C1)cc2-c1ccc(OC(F)F)nc1
InChIKey: ZVMDESIGBTXJLO-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) by HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.4, ALogP 2.59, HBA 5, HBD 1, PSA 80.76, QED 0.78
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(C)=O)CC3)c2n1
InChIKey: QUZWZIAVIKGASM-OYRHEFFESA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 519.65, ALogP 3.22, HBA 9, HBD 2, PSA 104.62, QED 0.51
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCCCC5)cc4)CC3)noc2c1
InChIKey: WAIZFEIVFOBJJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.61, ALogP 5.64, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1cccc2[nH]ccc12
InChIKey: FLEUOGAUFKCAAD-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.51, ALogP 2.76, HBA 5, HBD 3, PSA 101.04, QED 0.43
Compound (SMILES): OCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)cc1
InChIKey: DTPFJXRFRRBUES-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.82, ALogP 4.94, HBA 3, HBD 1, PSA 38.69, QED 0.73
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCOCOC)cc1
InChIKey: PCIKAFDNCSHOJG-QGISLHRISA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Non-competitive inhibition of recombinant ASAH2 stably over expressed in human A-375 cell lysate using RBM14C24 as substrate
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.71, ALogP 6.42, HBA 5, HBD 2, PSA 77.02, QED 0.11
Compound (SMILES): COc1ccc([C@H](CO)Nc2cncc(-c3ccc4[nH]nc(C)c4c3)n2)cc1
InChIKey: OOGHNHLXRYNFCN-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 773.85 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.43, ALogP 3.48, HBA 6, HBD 3, PSA 95.95, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)nc1
InChIKey: UHQMOPPHCWDJBV-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 460.85, ALogP 6.3, HBA 7, HBD 2, PSA 88.76, QED 0.36
Compound (SMILES): CNC(=O)CNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ZBJBLDZFXXUVBG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.78, ALogP 3.41, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CC(C)c1cc(F)c(F)c2c1CC(=O)NS(=O)(=O)c1cnn(c1)C(C)(C)COc1cc-2ccn1
InChIKey: ZYAGORGCXLWTDI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 490.53, ALogP 3.52, HBA 7, HBD 1, PSA 103.18, QED 0.56
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: PJRNKUWABSYXJP-PZJWQNMWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): COc1cccc(CN2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: GCDIOJQICTZTPA-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 298.34, ALogP 1.95, HBA 4, HBD 1, PSA 64.79, QED 0.94
Compound (SMILES): COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ACCKRUPDYNOTMI-AGQDLKTBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.47, ALogP -0.14, HBA 12, HBD 2, PSA 139.08, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NO)cc2)c2ccccc2S3)nc1
InChIKey: ZDGSWCNMNJYQEI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged and C-terminal His-tagged human HDAC4 (627 to 1084 residues) expressed in baculovirus infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.57, ALogP 5.56, HBA 6, HBD 3, PSA 94.56, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[nH]c2c(NC(=O)C4CC4)nccc23)cc1
InChIKey: NXHXJKWUDWOOOO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.74, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccccc1)C2
InChIKey: DRZXJUOXGRJUHJ-QLPKVWCKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.47, ALogP 2.79, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WTBRDNQZOOILBP-MZBJOSPHSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.73, ALogP 5.59, HBA 7, HBD 2, PSA 86.52, QED 0.39
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)s4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: ZAONXSBDABQFAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.63, ALogP 4.01, HBA 8, HBD 1, PSA 112.6, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FFTIEELEPXKKMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 624.04, ALogP 5.89, HBA 8, HBD 3, PSA 145.53, QED 0.18
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: NTSGMZSNBBYMCF-MUUNZHRXSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.62, ALogP 2.86, HBA 10, HBD 3, PSA 113.13, QED 0.32
Compound (SMILES): C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: UOHAXFNEHSVCLY-JSGCOSHPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.4, ALogP 1, HBA 5, HBD 2, PSA 103.87, QED 0.81
Compound (SMILES): OC[C@@H](O[C@H]1CCCN(Cc2cccc3nonc23)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: JWFHZLUGDUYRKU-GSLIJJQTSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of full length PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 120 mins followed by addition of ADP-Glo max reagent incubated for 40 mins
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.41, ALogP 5.99, HBA 6, HBD 1, PSA 71.62, QED 0.34
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1F
InChIKey: ZDKHKKWTWMGYKY-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 457.55, ALogP 5.08, HBA 6, HBD 3, PSA 89, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncc(C(N)=O)c(Nc3ccccc3)n2)cc1OC
InChIKey: FWIAHWCHOKAIGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.39, ALogP 3.08, HBA 7, HBD 3, PSA 111.39, QED 0.59