lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFWMSMHRYHEPNX-JXOAFFINSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.17, ALogP -1.92, HBA 13, HBD 7, PSA 273.08, QED 0.19
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NC3CC4(CCNCC4)C3)ccc21
InChIKey: YKEKIWUQGGNVGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.61, ALogP 3.42, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: HINOQCZIDBNXEI-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.47, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.77
Compound (SMILES): C#CCN(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1)Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N.N
InChIKey: XBDGWQHTCISIHH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 487.46, ALogP 4.65, HBA 7, HBD 4, PSA 144.58, QED 0.25
Compound (SMILES): CCCN1CCNC(c2cccc(C3COCCN3C(=O)OCc3ccccc3)c2)C1
InChIKey: WGHXXFQMHFSUAW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.56, ALogP 3.75, HBA 5, HBD 1, PSA 54.04, QED 0.77
Compound (SMILES): Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: BETDGMHNHGHORO-MRXNPFEDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of C-terminal 6-His tagged human plasma kallikrein (20 to 638 residues) using Z-FR-AMC as substrate preincubated for 5 to 15 mins followed by substrate addition and measured at 5 min interval for 2 hrs by fluorescence based envision plate reader method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.36, ALogP 4.22, HBA 10, HBD 0, PSA 115.41, QED 0.19
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCC(=O)NO)ccc1Cl
InChIKey: SCESJGHIRHHUMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (379 to 382 residues) using RHKKAc fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.94, ALogP 3.46, HBA 5, HBD 3, PSA 90.9, QED 0.18
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C#N)ccc(OC)c1F
InChIKey: SPXOTFDBWDBJRN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.55, ALogP 3.24, HBA 8, HBD 1, PSA 111.17, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: QGLUQQCIZIEJHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.46, ALogP 3.05, HBA 8, HBD 2, PSA 120.26, QED 0.62
Compound (SMILES): Cl.Oc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)cc1
InChIKey: YPMAXHABWKVUGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CNc1nccc(-c2n[nH]c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
InChIKey: XLKDUTBYZJONNW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PTPN11 Enzymatic Assay: Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purification of Ni affinity followed by S75 size exclusion chromatography.Phosphatase activity of full length wild-type PTPN11(PTPN11-WT) or PTPN11-E76K mutant enzyme was measured using the fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP; Molecular Probes) as the substrate. Enzyme (250 pM) was incubated with or without increasing concentrations of compounds in assay buffer (62.5 mM HEPES, 125 mM NaCl, 1 mM EDTA, 1.25 mM TECP, 0.1% BSA) for 30 min at room temperature. Reaction was initiated by addition of DiFMUP (50 μM) at room temperature in 384-well black plate with a final reaction volume of 20 uL in assay buffer. After 1 hour, DiFMUP fluorescence signal was measured (Ex: 340/Em: 460) using Envision plate reader. Dose-response curves were analyzed using IC50 regression curve fitting (GeneData Screener). Curves were normalized to a high controls without inhibitor, and low controls without enzyme. Results are given below in Table 1. Other compounds disclosed herein are expected to have activity similar to the results below, showing activity as PTPN11 inhibitors.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.86, ALogP 2.43, HBA 7, HBD 3, PSA 108.64, QED 0.65
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: ICGXHGQIMMAKJH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.52, ALogP 3.63, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): Fc1ccc(COC2CCN(Cc3cc4ccc(Cl)cc4[nH]3)CC2)cc1F
InChIKey: AFLWHRXREOAJGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.86, ALogP 5.28, HBA 2, HBD 1, PSA 28.26, QED 0.64
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)C)c3)c2n1
InChIKey: JSRYZGUADWFRFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H1975 cells
Measurement: EC50 = 143.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 887.23, ALogP 10.18, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc1)n2CCC(C)C
InChIKey: YBILVISNRAVIPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 651.9, ALogP 7.86, HBA 6, HBD 1, PSA 79.7, QED 0.12
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)no1
InChIKey: KMWDADSUZQXCTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(OC)cc2)oc1C
InChIKey: DAFRLXQGMZPMLA-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 15.21 nM (pChEMBL 7.820000171661377)
Descriptors: MW 261.28, ALogP 2.84, HBA 5, HBD 0, PSA 61.56, QED 0.79
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UBHSHLNASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
InChIKey: POCNIPUWZPJPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 328.8, ALogP 3.77, HBA 3, HBD 3, PSA 57.28, QED 0.67
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: PMLCQIVFRJHHRF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver Microsome using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 484.39, ALogP 7.14, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): Nc1nc(N)nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: ZHPOMVVVPOMELJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 411.34, ALogP 2.36, HBA 8, HBD 3, PSA 109.22, QED 0.6
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1
InChIKey: UUPJXVBCBPIVKZ-QWHCGFSZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. GSK3β catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-15 (5-FAM-KRREILSRRPpSYR-COOH, CPC Scientific, Sunnyvale, Calif.) (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. Active GSK3β (H350L) was purchased from Upstate/Millipore. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 40 μM ATP (ATP Km=9.43 μM), 0.005% Tween-20, 2 μM FL-Peptide-15, and 0.6 nM GSK3β in 25 mM HEPES buffer at pH 7.5. The assay was initiated with the addition of ATP, following 15 minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 30 minutes at room temperature by the addition of 50 μL of 80 mM EDTA. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.5, ALogP 3.13, HBA 6, HBD 3, PSA 109, QED 0.7
Compound (SMILES): Cc1cc(N2CCC(c3ccccc3)C2)n2ncc(-c3ccccn3)c2n1
InChIKey: SCEFCHMRVURBBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 355.45, ALogP 4.09, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: BKYUUBOSZSVARW-CHXHCODASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 679.77, ALogP 1.93, HBA 8, HBD 4, PSA 163.01, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BFRLXNXMJLTBAD-MDIPFLTBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.57, ALogP 1.14, HBA 11, HBD 4, PSA 152.88, QED 0.33
Compound (SMILES): Cc1nc(N2CCC(C)(N)CC2)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: HGAOJDKDTHZJNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Biochemical Assay: The inhibition of SHP2 by compounds of the invention was monitored using the surrogate substrate DiFMUP after protein activation by a peptide bearing two appropriately spaced phosphotyrosine. Full length SHP2 protein (Recombinant HumanSHP-2, E. coli derived Ser2Arg593, N-terminal 6His tag from R&D systems; 0.0.24 nM) was incubated with activating peptide, IRSI_2pY (New England Peptide, 140 nM) and DiFMUP (molecular probes, 80 uM) at RT in buffer (HEPES pH 7.2 60 mM, DDT 5 mM, KCl 75 mM, NaCl 75 mM, EDTA 1 mM, Tween 20 0.05%) in presence of compound (10 concentrations range, top concentration 50 μM) for 60 min. The generation of the DiFMU product by activated SHP2 was monitored through Fluorescence measurement with a PerkinElmer Envision reader. The inhibitor dose response curves were analyzed with Genedata Screener.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.28, ALogP 3.17, HBA 5, HBD 1, PSA 64.15, QED 0.89
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cccc(-c2cccnc2)n1
InChIKey: PBAAHHAGMWJRRK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.54, ALogP 4, HBA 5, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3)c2)CC1
InChIKey: WZBPRUPXHZYYIT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 436.48, ALogP 1.22, HBA 10, HBD 3, PSA 162.24, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNMRRFAISKIFMJ-SLHDEKGNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468.51, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): O=C(O)c1ccc(SC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: LABKIXIZKCQJOX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human pyruvate kinase in tumor cells
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 319.36, ALogP 2.63, HBA 4, HBD 1, PSA 83.8, QED 0.92
Compound (SMILES): CCCNNC(=O)c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: MAEKVVCEBJELGT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.5, ALogP 1.92, HBA 6, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): N#Cc1ccc2c(Nc3ccc4[nH]nc(-c5ccncc5)c4c3)cccc2c1
InChIKey: AZGKLZGDJGQVGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.41, ALogP 5.39, HBA 4, HBD 2, PSA 77.39, QED 0.45
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)CC1.[I-]
InChIKey: DZSIDBQMKNPWAK-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccn2)cn2c1nc1ccccc12
InChIKey: MWISIRXEPKXITJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at A2AAR in human T -cells assessed as increase in IL-2 production preincubated for 1 hr followed by CD3/CD28 monoclonal antibody addition and measured after 24 hrs in presence of NECA by ELISA
Measurement: EC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: HNPBVHDWBCFNHZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to N-terminal his-tagged human SIRT3 (114 to 380 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495.53, ALogP 3.85, HBA 8, HBD 0, PSA 100.6, QED 0.48
Compound (SMILES): N[C@H]1CC[C@H](NC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: AOKTYMNPAGJHMH-BWHLVSMOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.57, ALogP 3.15, HBA 4, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cn(C)nc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: CJSKEGHWGHQXBU-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.34, ALogP 5.01, HBA 7, HBD 3, PSA 109.75, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: VBODBJMAVPEPIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.51, ALogP 4.22, HBA 5, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: UUKIPCRYYDMZJF-LVNUPDNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells assessed as kinetic dissociation constant by NanoBRET competition binding assay
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.57, ALogP 2.15, HBA 10, HBD 4, PSA 134.78, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc2cccccc1-2
InChIKey: CJMSEGFRPRGPCU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.25, ALogP 2.49, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1nc(-c2cnc(N3CCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: GZEZKJFDRQXFTI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c(C(F)(F)F)n1
InChIKey: GZVUIQOVZOSFQW-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.4, ALogP 4.77, HBA 6, HBD 0, PSA 51.25, QED 0.42
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: FHYRHQXTHUGBJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.5, ALogP 3.73, HBA 6, HBD 2, PSA 88.29, QED 0.45
Compound (SMILES): C#CCN(C)C1CCc2ccccc2C1
InChIKey: RMYGVMSRTANHJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB using kynuramine substrate by fluorescence spectrophotometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 199.3, ALogP 2.11, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPGOUKRVZRGTDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 551.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.5, ALogP 3.27, HBA 7, HBD 2, PSA 111.38, QED 0.51
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3cccc(Br)c3)ccc12
InChIKey: KHSGGNATXZXDTA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.17, ALogP 2.56, HBA 3, HBD 2, PSA 74.95, QED 0.76
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ICNXQGIQKLFLOX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 58280 nM (pChEMBL 4.230000019073486)
Descriptors: MW 588.69, ALogP 5.79, HBA 9, HBD 3, PSA 141.87, QED 0.1
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: INVLGYOOKHRPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): Cc1cccc(CO[C@H]2CCCN(Cc3cc4ccc(Cl)cc4[nH]3)C2)n1
InChIKey: BKSVBMZEXVBOKL-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 369.9, ALogP 4.71, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: GDDSKZQKRFOXKP-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.65, ALogP 1.6, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C(C)(C)C)CC3)nc12
InChIKey: TYEZOYJRIMAXMA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.53, ALogP 3.35, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIKey: DOGAIAZHLPAWOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 4.4, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): Cc1nc(-c2cnc(N3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: JBZDXFVDMRJXON-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 445.48, ALogP 2.56, HBA 9, HBD 1, PSA 111.05, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: PEKRIZLXBVWBIL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as inhibition of dopamine-induced G0 protein activation pretreated for 10 mins followed by dopamine addition and measured after 2.5 mins by BRET assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(c2nc(N)nc(NCCc3c[nH]c4ccccc34)n2)CC1
InChIKey: UYTFDTBLSZRMME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 7872 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.54, ALogP 2.92, HBA 8, HBD 3, PSA 108.22, QED 0.4
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of GST-tagged human CDK13/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ZYSKXRAGBGLELB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 694.62, ALogP 5.45, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: AWZWOMPLEBTAGQ-VMPITWQZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells assessed as PLCgamma2 phosphorylation preincubated for 1 hr followed by antibody stimulation by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 683.82, ALogP 6.1, HBA 9, HBD 4, PSA 144.48, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1067.16
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZPZDGGXNORFAFM-YOLPVHPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.61, ALogP 3.33, HBA 8, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AQUUIDMAVBHSKQ-UNOMPAQXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.41, ALogP 4.15, HBA 6, HBD 2, PSA 81.18, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(C)ccc1F
InChIKey: NFELVQQHZHAYGB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Determination of the % Inhibition for FXIIa: Factor XIIa inhibitory activity in vitro was determined using standard published methods (see e.g. Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Baeriswyl et al., ACS Chem. Biol., 2015, 10 (8) 1861; Bouckaert et al., European Journal of Medicinal Chemistry 110 (2016) 181). Human Factor XIIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: RJTVPQLMBWIFKC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF-1R using KKKSPGEYVNIEFG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 490.02, ALogP 4.46, HBA 8, HBD 3, PSA 97.89, QED 0.35
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding affinity to human full length BMX (M1 to H675 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: MXGJDILSMMVXLA-FSSWDIPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse brain cerebellum DOP incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 597.68, ALogP -1.15, HBA 7, HBD 11, PSA 268.63, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: HJAKJZZLQCBSLW-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using poly(Glu, Tyr) 4:1 peptide as substrate incubated for 30 mins in presence of 50 uM ATP by ADP-Glo fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 584.48, ALogP 6.16, HBA 7, HBD 3, PSA 98.41, QED 0.21
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: BVCZJCJOIUJKBF-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 365.44, ALogP 4.99, HBA 4, HBD 2, PSA 77.39, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: MRQMBNHPCUDXNE-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3235.66
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: SXLUECWAPXFDGD-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Binding affinity to full length recombinant salmonella enterica threonyl-tRNA synthetase assessed as dissociation constant in presence of glycine by isothermal titration calorimetry assay
Measurement: Kd = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 637.52, ALogP 2.69, HBA 8, HBD 5, PSA 168.44, QED 0.18
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
InChIKey: XCTHZVUJRUQEGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.65, ALogP 3.01, HBA 11, HBD 2, PSA 121.64, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DICMSESOTHCHTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel in CHO cells at -80 mV holding potential by QPatch automated patch clamp assay
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.57, ALogP 2.88, HBA 4, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)c(C)c1
InChIKey: OAKDCYWBXLUPQD-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: PPOKAKSETFBBEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: AUWUXQSTBMRGEC-PTGPVQHPSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human full length recombinant GST-tagged PRMT6 (2 to 375 residues) using GST-GAR as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.64, ALogP 0.39, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIKey: DBJHDAUCEOBOBM-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.4, ALogP 2.48, HBA 7, HBD 4, PSA 129.13, QED 0.57
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(-c3ccccc3)ccc2C1O
InChIKey: NUTNFGZHQLFKOZ-FOWTUZBSSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C#Cc1nc(/C=C/C=C/C(=O)NO)cs1
InChIKey: NHXGMOTURBJIGL-GGWOSOGESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal his-tagged human recombinant HDAC8 expressed in Sf9 insect cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 220.25, ALogP 1.2, HBA 4, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: MVDJPUVLCKJATA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.48, ALogP 4.88, HBA 4, HBD 1, PSA 50.38, QED 0.5
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing G-alphai2 and G-beta1gamma2 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-ONAGSAGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 2 hrs by scintillation counting method
Measurement: EC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor in human Jurkat cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from recombinant rat CaMK2alpha expressed in HEK293T cells measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1
InChIKey: CGZGXSZYVAXOGJ-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) incubated for 15 mins by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cc(C)no3)c2)c(C)n1
InChIKey: BDVSEKHVPXXJRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 425.45, ALogP 3.61, HBA 8, HBD 2, PSA 128.47, QED 0.61