lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HJFDTNBKNJFDQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: UCYMPMGFNQYIPQ-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.9, ALogP 5.9, HBA 5, HBD 2, PSA 98.9, QED 0.37
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(CC)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: BAPLSMNZBLGGHQ-NXZAIFCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.49, ALogP 2.7, HBA 5, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
InChIKey: HPJVZSVEIGCFJP-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccc(OC)cc3c2c1COC
InChIKey: BYMDBFGHCDTBMT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.34, ALogP 3.05, HBA 5, HBD 1, PSA 73.44, QED 0.73
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: IWODHENDABKBRB-OYSWKTHDSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.55, ALogP 2.43, HBA 10, HBD 1, PSA 131.45, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): CC(C)n1nc(N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: OHTAVMVCBUOHHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 439.51, ALogP 2.33, HBA 11, HBD 2, PSA 146.5, QED 0.46
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIKey: APLCQEOLIQVWQN-OXQOHEQNSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 435.55, ALogP 1.41, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(Cl)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: RWBHBQMJZIBEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of RPS6KA5 (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): N#C/C(=C/c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIKey: PBACTZXZNFJQGT-GHXNOFRVSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 289.3, ALogP 2.02, HBA 4, HBD 2, PSA 108.45, QED 0.57
Compound (SMILES): C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIKey: BEOHKTZPLVXCFG-NKPXSSHVSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
InChIKey: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorogenic assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 506.59, ALogP 3.35, HBA 10, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: OWORSODZTADOQX-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using H3 as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 446.55, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetyl cholinesterase (unknown origin)
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c2cc(C)[nH]c2c1=O
InChIKey: AVBQIZYXLUVYRI-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) expressed in human U2OS-C433 cells assessed as induction of protein bromodomain localization from chromatin by measuring formation of large nuclear puncta by fluorescence based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.5, ALogP 3.36, HBA 5, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.04, ALogP 2.86, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: XCAXLCSQKKQKHA-PMACEKPBSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 539.57, ALogP 3.38, HBA 9, HBD 3, PSA 150.28, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-fused TYK2 (888 to 1187 residues)(unknown origin) using FITC-Ahr-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C#N)cnn3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: WAWDCCVZPCGIJC-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human whole blood assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 542.58, ALogP 2.71, HBA 10, HBD 3, PSA 155.21, QED 0.32
Compound (SMILES): CN(C)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-OPAMFIHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 60 mins by liquid scintillation counting analysis
Measurement: EC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4O)cc23)CC1
InChIKey: VOLGHANNFIVAPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 5.62, HBA 4, HBD 2, PSA 62.38, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: BJLUZOOHVQRTRQ-BZWZXOHXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIKey: HJFDTNBKNJFDQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human VEGFR2 autophosphorylation expressed in HUVEC cells measured after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.37, ALogP 5.41, HBA 5, HBD 2, PSA 90.13, QED 0.41
Compound (SMILES): C/C=C1\CN2CC[C@@]34c5ccccc5N(CC)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: BAPLSMNZBLGGHQ-NXZAIFCTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.49, ALogP 2.7, HBA 5, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: IWODHENDABKBRB-OYSWKTHDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 483.55, ALogP 2.43, HBA 10, HBD 1, PSA 131.45, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in HEK293 cells assessed as reduction in pSer935 phosphorylation incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): CC(C)n1nc(N)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: OHTAVMVCBUOHHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.51, ALogP 2.33, HBA 11, HBD 2, PSA 146.5, QED 0.46
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PRKCD (unknown origin)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIKey: BEOHKTZPLVXCFG-NKPXSSHVSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61956
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
InChIKey: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorogenic assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 506.59, ALogP 3.35, HBA 10, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of human PRAK
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c2cc(C)[nH]c2c1=O
InChIKey: AVBQIZYXLUVYRI-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag epitope tagged BRD9134-239 was cloned, expressed, and purified to homogeneity. BRD9 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-11/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD9 (50 nM final) was combined with peptide (3 nM final) in 50 mM HEPES (pH 7.5), 150 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.8% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature AlphaLisa Streptavidin Acceptor Beads (Perkin-AL125C) and AlphaLisa Nickel donor beads (Perkin AS 10 ID) were added to a final concentration of 15 ug/mL each. After ninety minutes of equilibration in the dark, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 3.36, HBA 5, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: XHXCJKNEBFAUSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at 5HT4A receptor (unknown origin)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.04, ALogP 2.86, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human M07E cells preincubated for 30 mins followed by IL-15 stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pS1292 phosphorylation incubated for 2 hrs by MSD analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C#N)cnn3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: WAWDCCVZPCGIJC-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μL of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech). Ki values were determined.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 542.58, ALogP 2.71, HBA 10, HBD 3, PSA 155.21, QED 0.32
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4O)cc23)CC1
InChIKey: VOLGHANNFIVAPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 5.62, HBA 4, HBD 2, PSA 62.38, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 expressed in HEK293 cells assessed as reduction in pS1292 phosphorylation incubated for 2 hrs by MSD analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
InChIKey: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorogenic assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 506.59, ALogP 3.35, HBA 10, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: XHXCJKNEBFAUSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at 5HT4D receptor (unknown origin)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
InChIKey: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.04, ALogP 2.86, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincubated for 30 mins followed by IFN-alpha stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in HEK293 cells assessed as reduction in pS1292 phosphorylation incubated for 2 hrs by MSD analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in HEK293 cells assessed as reduction in pS1292 phosphorylation incubated for 2 hrs by MSD analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: XHXCJKNEBFAUSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at 5HT4E receptor (unknown origin)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubated for 30 mins followed by IL-2 addition measured after 15 mins by flow cytometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition human wild type LRRK2 expressed in human HEK293 assessed as Rab10 substrate phosphorylation at Threonine 73 residue incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 9736 nM (pChEMBL 5.010000228881836)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition human wild type LRRK2 expressed in human HEK293 assessed as Rab10 substrate phosphorylation at Threonine 73 residue incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 3924 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by LC-MS/MS analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at rat CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition human LRRK2 G2019S mutant expressed in human HEK293 assessed as Rab10 substrate phosphorylation at Threonine 73 residue incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccccc4)c3c2)C(C)(C)n2nnnc2N1C
InChIKey: KHSAHYKLUPESPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition human LRRK2 G2019S mutant expressed in human HEK293 assessed as Rab10 substrate phosphorylation at Threonine 73 residue incubated for 2 hrs by immunoblotting analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 414.47, ALogP 3.31, HBA 7, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q5KSK8
Assay: Antagonist activity at dog CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL10 induced calcium flux by FLIPR method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3689 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q5KSK8
Assay: Antagonist activity at dog CXCR3 expressed in CHO-K1 cells assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2199 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Binding affinity to human CXCR3 expressed in CHO-K1 cell membrane assessed as dissociation constant using tritium-labeled ligand by FLIPR assay
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells using myelin basic protein as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubation of enzyme in the presence of NADP for 30 mins by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at CXCR3 in DBA/1 mouse whole blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Escherichia coli using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JII9
Assay: Antagonist activity at CXCR3 in Wistar rat whole blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells using DYRKtide peptide as substrate incubated for 110 mins in presence of ATP by non-radioactive ADP-Glo luminescence microplate reader assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 in human whole blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding affinity to human CLK1 assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Competitive inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human GSK-3beta assessed as equilibrium dissociation constant measured upto 240 min by TR-FRET assay
Measurement: Kd = 395.82 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Competitive inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.49, ALogP 2.64, HBA 10, HBD 1, PSA 113.16, QED 0.47