lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3F)nc(N)nc2[nH]1
InChIKey: LOIKYXRIBVAKSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.84, ALogP 4.98, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3)nc(N)nc2[nH]1
InChIKey: DBMRWNHZNFXBSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 363.85, ALogP 4.84, HBA 4, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: PRZWTILSLPADKE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 417.88, ALogP 5.82, HBA 4, HBD 3, PSA 79.62, QED 0.34
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2cc(Cc3cccc4ccccc34)[nH]c2n1
InChIKey: XSIGGCHYNXSJBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase activity in EGF-stimulated human A431 cells after 60 mins by ELISA
Measurement: IC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.89, ALogP 5.68, HBA 4, HBD 3, PSA 79.62, QED 0.36
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4ccc(Cl)cc4F)nc(N)nc3[nH]2)c1
InChIKey: KSAQJLKGTOUMMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.87, ALogP 4.68, HBA 6, HBD 3, PSA 98.08, QED 0.41
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4ccc(Cl)cc4)nc(N)nc3[nH]2)c1
InChIKey: HYEKNWJYVDRRLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 tyrosine kinase activity in VEGF-stimulated human U251 cells after 60 mins by ELISA
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 409.88, ALogP 4.55, HBA 6, HBD 3, PSA 98.08, QED 0.43
Compound (SMILES): Cl.OC[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: JGGIEGNUHYBCIJ-LJTMIZJLSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 177.2, ALogP -2.72, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: PKCRGWPHYHUMAC-QKVQOOBNSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: DPICGIFVBZZLMH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 413.43, ALogP 3.98, HBA 3, HBD 4, PSA 111.29, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(CCCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: MHWJDMSLBDLKCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.51, ALogP 4.63, HBA 3, HBD 4, PSA 111.29, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: XLWHWNHGNRPPBH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.49, ALogP 4.24, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(CCc1ccccc1)C(=O)NO)c1cc2ccccc2[nH]1
InChIKey: XBHQOYAKAMFXMR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.5, ALogP 3.66, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1NC(=O)C(CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: ANRSZDYEQUXIQO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.49, ALogP 4.69, HBA 3, HBD 4, PSA 111.29, QED 0.3
Compound (SMILES): C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1ccccc1
InChIKey: TXAYXAYBDOMUDU-RTBURBONSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of recombinant Staphylococcus aureus NCTC 8325 peptidase activity of clpP expressed in Escherichia coli BL21 after 10 mins using SLY-AMC as substrate by fluorescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 300.44, ALogP 5.08, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1
InChIKey: WBHVHPLFRGISDD-QZTJIDSGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of recombinant Staphylococcus aureus NCTC 8325 peptidase activity of clpP expressed in Escherichia coli BL21 after 10 mins using SLY-AMC as substrate by fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.43, ALogP 4.47, HBA 3, HBD 0, PSA 39.19, QED 0.34
Compound (SMILES): C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCCNC(=O)c1ccc(N(C)C)cc1
InChIKey: LCRGOGGGWKWZQW-DNQXCXABSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Inhibition of recombinant Staphylococcus aureus NCTC 8325 peptidase activity of clpP expressed in Escherichia coli BL21 after 10 mins using SLY-AMC as substrate by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 428.62, ALogP 5.5, HBA 4, HBD 1, PSA 58.64, QED 0.21
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CNC4=O)nc1C(=O)NC1CCCC1
InChIKey: VMJFJZPFKKPMJU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Kinase Glo Plus Assay: Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 .mu.M ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%. The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 448.53, ALogP 2.78, HBA 6, HBD 3, PSA 110.05, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: SPOWSXDVDODVEW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.34, ALogP 2.32, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): Cc1noc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)c1C
InChIKey: DTQBQXWGJKOUOS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 2.63, HBA 5, HBD 2, PSA 89.16, QED 0.75
Compound (SMILES): O=C(Nc1cc(C2CC2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UJAUSTYSRUCHNY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.38, ALogP 2.89, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)on1
InChIKey: JBOKTWNEIMBJNQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 89.16, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: UERCXNOQFSTSOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.41, ALogP 3.68, HBA 5, HBD 2, PSA 89.16, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cc2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: JMEYCQCGWJJILQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 2, PSA 89.16, QED 0.55
Compound (SMILES): Cn1cc(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)cn1
InChIKey: PXRIUZVVLPVSSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2-mediated CREB phosphorylation in HeLa cells expressing luciferase reporter gene
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.36, ALogP 1.76, HBA 5, HBD 2, PSA 80.95, QED 0.75
Compound (SMILES): O=C(Nc1cnn(CC2CCCCC2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YVUHNKZPGGBYDH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.5, ALogP 3.8, HBA 5, HBD 2, PSA 80.95, QED 0.69
Compound (SMILES): Fc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
InChIKey: WTYVZKFICJPHQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.03, ALogP 4.75, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1
InChIKey: RSHQCAXNQDJUOW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 424.07, ALogP 4.76, HBA 3, HBD 0, PSA 31.35, QED 0.39
Compound (SMILES): Clc1ccc(OCCOc2ccc(-c3ccccc3)nc2Br)c(Cl)c1
InChIKey: KCDRDRFNDMAXIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.14, ALogP 6.28, HBA 3, HBD 0, PSA 31.35, QED 0.34
Compound (SMILES): OCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1
InChIKey: IZJSTXREMAZROG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.06, ALogP 3.94, HBA 4, HBD 1, PSA 51.58, QED 0.42
Compound (SMILES): O=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1
InChIKey: PVBPWUVLGXTGGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 438.05, ALogP 4.26, HBA 4, HBD 0, PSA 48.42, QED 0.29
Compound (SMILES): OCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: OVPKOJOIZMALCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.61, ALogP 3.99, HBA 4, HBD 1, PSA 51.58, QED 0.63
Compound (SMILES): O=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: ATAGRZOAWANQLR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.6, ALogP 4.31, HBA 4, HBD 0, PSA 48.42, QED 0.44
Compound (SMILES): C=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: LNMIMKUXSGGSCZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 344.63, ALogP 5.14, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1C
InChIKey: RQGMNVCQBKKPKI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.51, ALogP 2.71, HBA 5, HBD 4, PSA 111.8, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)ccn2)cc1C
InChIKey: JLSAYGNBEXSZKV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1nccc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)n1)c1ccc2ccccc2c1
InChIKey: VTSGFJSEVNWKKI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 452.52, ALogP 3.24, HBA 5, HBD 4, PSA 111.8, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: DWRIDLORHRQUGO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)n3)cc21
InChIKey: LOPSXLUFHHAEOK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.52, ALogP 3.24, HBA 5, HBD 4, PSA 111.8, QED 0.38
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21
InChIKey: KQSZPJVZDFCDBQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1nccc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)n1)c1ccc(F)cc1
InChIKey: USSJYZZQLCSXBS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.45, ALogP 2.23, HBA 5, HBD 4, PSA 111.8, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: GONILSJCINFJBM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCN(C)CC3)CNC4=O)ccn2)cc1C
InChIKey: OAVAWUCQTZYDRR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.55, ALogP 3.65, HBA 4, HBD 3, PSA 90.12, QED 0.58
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12
InChIKey: DOLWWDXSZGJMTH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.56, ALogP 4.19, HBA 4, HBD 3, PSA 90.12, QED 0.42
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(F)c1
InChIKey: KNKFHJYKSHDVBU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(F)c4)c3)[nH]c12
InChIKey: DODIBPZRZYINLL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.49, ALogP 3.17, HBA 4, HBD 3, PSA 90.12, QED 0.59
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: IYTUIXSZTJRKJK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.47, ALogP 3.59, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12
InChIKey: LIGULLZQUPLXHT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.49, ALogP 3.93, HBA 5, HBD 3, PSA 99.35, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: ADSKPKMUCXKPLL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccccn1
InChIKey: WKBRFCZMWWOFLS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccncc1
InChIKey: USWNIDNQZMFUOA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cc1C
InChIKey: BAYAFUAQZUNFQN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.52, ALogP 3.31, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: YUIHVDXPZJATDG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(NC(=O)c4cccc5ccccc45)c3)cc21
InChIKey: BQTRFPKZTXCUPV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.53, ALogP 3.85, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: UDOBRIMHNLEDHZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1
InChIKey: KKJUHFUYRZTCSN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Fluo-betaA-11A NeoMPS as substrate pre-incubated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.46, ALogP 2.83, HBA 4, HBD 4, PSA 98.91, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: LRSZNMCVFHOKHV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.47, ALogP 3.59, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: NMFTXZYZNCQGNR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccccn1
InChIKey: BPABKQIJZOOSGR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 402.46, ALogP 2.09, HBA 5, HBD 4, PSA 111.8, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cc(F)cc(F)c1
InChIKey: DCOPJWXPAYWITJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 437.45, ALogP 2.97, HBA 4, HBD 4, PSA 98.91, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(C(F)(F)F)c1
InChIKey: FEVPBNYNYKIJAR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 469.47, ALogP 3.71, HBA 4, HBD 4, PSA 98.91, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCNC3)CNC4=O)ccn2)cc1C
InChIKey: SWTKULKSQOJRAV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.5, ALogP 2.92, HBA 4, HBD 4, PSA 98.91, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChIKey: OINVDTDMPCVMLA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.5, ALogP 3.46, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc(F)cc1
InChIKey: WAHGXXOQYXBZOI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.43, ALogP 2.44, HBA 4, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(F)c1
InChIKey: VZMUGQWLTZKXEN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.43, ALogP 2.44, HBA 4, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIKey: FTVRHNVXLBYVGQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.44, ALogP 3.2, HBA 5, HBD 4, PSA 108.14, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccccn1
InChIKey: KUHJGHADZLHBNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated HSP27 phosphorylation in LPS-stimulated human THP1 cells pre-incubated for 60 mins prior to LPS-induction measured after 60 mins by multi-spot assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.43, ALogP 1.7, HBA 5, HBD 4, PSA 111.8, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(-c2ccccc2)c(CCC(=O)O)n(C)c1C
InChIKey: VMNRIVCOKMFPQZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 degC after 5 mins by HPLC-UV analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.61, ALogP 7.12, HBA 3, HBD 1, PSA 59.3, QED 0.24
Compound (SMILES): O=C(Nc1cnn(Cc2ccccn2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: RXYDOJKKUXRPAA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.44, ALogP 2.67, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: WKUUMSASAHOWGZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.44, ALogP 2.67, HBA 6, HBD 2, PSA 93.84, QED 0.55
Compound (SMILES): Cn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: WIICYVHPNFINMO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.42, ALogP 2.91, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: NRGYMIVHSWOTKI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.44, ALogP 3.4, HBA 5, HBD 2, PSA 80.95, QED 0.57
Compound (SMILES): CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: HZZNLCVNOOMGDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.47, ALogP 3.96, HBA 5, HBD 2, PSA 80.95, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O
InChIKey: YARFNYLGLQVPEB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.49, ALogP 4.37, HBA 5, HBD 2, PSA 80.95, QED 0.44
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIKey: KAKNBLVUBRXYQD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2 in MCF7 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.54, ALogP 3.33, HBA 6, HBD 2, PSA 84.19, QED 0.48
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cc(Cl)ccc21
InChIKey: GVDISXKMIUKGIP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: QYLAYPRSSJNQDC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2 in MCF7 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.89, ALogP 4.05, HBA 5, HBD 2, PSA 80.95, QED 0.52
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccc(Cl)cc21
InChIKey: VCZQSUBZCZZLAX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.98, ALogP 3.98, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2cccnc21
InChIKey: WMGGYIKBPUVPFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 2.79, HBA 6, HBD 2, PSA 93.84, QED 0.56
Compound (SMILES): C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21
InChIKey: ZHMXXVNQAFCXKK-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.57, ALogP 3.89, HBA 6, HBD 2, PSA 84.19, QED 0.46
Compound (SMILES): CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3c2)CC(C)(C)CNC4=O)nc2ccccc21
InChIKey: LQZKYXLZCLMOGP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.59, ALogP 3.96, HBA 6, HBD 2, PSA 84.19, QED 0.44
Compound (SMILES): NNc1nc2ccccc2s1
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 expressed in mouse LLTC cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 165.22, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): Cc1cnc2nc1-c1cccc(c1)OCC/C=C/CN(C)Cc1cccc(c1)N2
InChIKey: RPAYUDDKBDJILL-ONEGZZNKSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.5, ALogP 4.97, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2nc(nc3[nH]cnc23)Nc2cccc(c2)C1
InChIKey: IADKHXRZAFUCSV-NSCUHMNNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.5, ALogP 4.53, HBA 6, HBD 2, PSA 78.96, QED 0.41
Compound (SMILES): Oc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3[nH]cnc23)cc1
InChIKey: DVJXBMQCLHDFIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3[nH]cnc23)cc1OC
InChIKey: ZHOWANFERDNTSO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 using [gamma33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.45, ALogP 2.68, HBA 8, HBD 4, PSA 140.07, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1
InChIKey: NOPCAKBAGRGZNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using RbING as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 4.4, HBA 6, HBD 3, PSA 108.06, QED 0.43
Compound (SMILES): CCCc1c(C(C)C)cc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1
InChIKey: VDTWKXAPIQBOMO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.5, ALogP 6.75, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: DNTVJEMGHBIUMW-IBGZPJMESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]glucagon from human GCGR expressed in CHO cells after 3 hrs by scintillation proximity assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 588.49, ALogP 7.5, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12
InChIKey: FYRJJCYFYLLOSC-LXFBAYGMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.03, ALogP 7.19, HBA 2, HBD 3, PSA 82.19, QED 0.21
Compound (SMILES): CCCC(Oc1cnn(-c2ccccc2C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HBSDYCRTVGTKLE-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 421.5, ALogP 4.31, HBA 5, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CCCC(Oc1cnn(-c2cccc(C)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: AESZMKKULCOPFY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.5, ALogP 4.31, HBA 5, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: XXMYSVUWQYCGOX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.5, ALogP 4.31, HBA 5, HBD 2, PSA 93.45, QED 0.51
Compound (SMILES): CCCC(Oc1cnn(-c2cccc(CC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BOVGXLSWVBPQFZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 435.52, ALogP 4.56, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(CC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FQLLFPNDAZADIR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 435.52, ALogP 4.56, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CCCC(Oc1cnn(-c2cccc(Cl)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: AZAURIGUHAXSLI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.92, ALogP 4.65, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(Cl)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SQQGSCKBIZCSHY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.92, ALogP 4.65, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): CCCC(Oc1cnn(-c2cccc(OC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HUYPASIGZHHPDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.5, ALogP 4.01, HBA 6, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(OC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SQCZTJQIJYOJOI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.5, ALogP 4.01, HBA 6, HBD 2, PSA 102.68, QED 0.47
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: RSJWMKGJEAKNNJ-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.47, ALogP 5.02, HBA 5, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JSHHXJUTOPWIEV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.45, ALogP 4.41, HBA 6, HBD 2, PSA 106.34, QED 0.45
Compound (SMILES): CCCC(Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JCKZQMUBMGDNEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]Glucagon-Cex from human GCGR
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 476.45, ALogP 4.41, HBA 6, HBD 2, PSA 106.34, QED 0.45
Compound (SMILES): CCCC(Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: JZRVULXACDFRFB-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.48, ALogP 5.05, HBA 5, HBD 3, PSA 96.25, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: ZBMZGBGZOQFXEP-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.45, ALogP 5.59, HBA 5, HBD 3, PSA 96.25, QED 0.3
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)C2CCCC2)cc1
InChIKey: VERXBCYVZFLZNT-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Displacement of [125I]GIP from human GIPR
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 500.52, ALogP 5.44, HBA 5, HBD 3, PSA 96.25, QED 0.36
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ABIQOIQMOXNLQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cells after 60 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.37, ALogP 1.54, HBA 3, HBD 0, PSA 40.62, QED 0.85