lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc(CCC(=O)NC3=C(C(=O)O)CCCC3)ccc2n1
InChIKey: QVHFBUZVSZCREG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 338.41, ALogP 3.5, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): COc1ccc2nc(Cl)c(CCC(=O)NC3=C(C(=O)O)CCCC3)cc2c1
InChIKey: MOFGSOLZYBVGDG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 388.85, ALogP 3.86, HBA 4, HBD 2, PSA 88.52, QED 0.73
Compound (SMILES): O=C(CCc1ccc2c(c1)OCO2)NC1=C(C(=O)O)CCCC1
InChIKey: UBLBLKOMUBYESK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 317.34, ALogP 2.38, HBA 4, HBD 2, PSA 84.86, QED 0.87
Compound (SMILES): Cc1nc(Nc2cccc3ccccc23)c2cc(C)oc2n1
InChIKey: QGCZOEDZZYAKIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 289.34, ALogP 4.74, HBA 4, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2nc(C)nc3oc(C)cc23)c1
InChIKey: LYSQWVNEFZTXHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 263.3, ALogP 3.56, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2cc(C)oc2n1
InChIKey: FSSSCYOUDUBIGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 122.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 307.27, ALogP 4.6, HBA 4, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): Cc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C)oc2n1
InChIKey: CFCGQYSUNKOMQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.71, ALogP 4.38, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)c2cc(C)oc2n1
InChIKey: OIROINPIHKPYSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 273.72, ALogP 4.24, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Cc1nc(Nc2cccc3[nH]ccc23)c2cc(C)oc2n1
InChIKey: ZSCAQLQIHHLYDC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 278.31, ALogP 4.06, HBA 4, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(C)nc3oc(C)cc23)cc1
InChIKey: SFTLZKDAWSMUNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 269.3, ALogP 3.59, HBA 5, HBD 1, PSA 60.18, QED 0.79
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: KVMLMFRXRZLEGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: HFGGBALVQWJPIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: QPQFPSZHEIFSMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 311.38, ALogP 4.4, HBA 5, HBD 0, PSA 51.39, QED 0.7
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: VYLAMIJHTZWDDQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.35, ALogP 3.05, HBA 3, HBD 1, PSA 65.09, QED 0.75
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(=O)NC)ccc21
InChIKey: YKIMDBMJPAPCHP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 3.31, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(=O)N(C)C)ccc21
InChIKey: XAGVYVNDOSCWRO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 3.66, HBA 3, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(=O)N(CCO)CCO)ccc21
InChIKey: QUCKLGRPNCAZPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.46, ALogP 2.38, HBA 5, HBD 2, PSA 82.77, QED 0.59
Compound (SMILES): O=C1c2ncc(COc3ccccc3)cc2CCN1c1ccc(F)cc1
InChIKey: TUFNMJHVZXMYLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C1c2cnc(COc3ccccc3)cc2CCN1c1ccc(F)cc1
InChIKey: ZTPPXMOJTPBYSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3ccccc3)cc2C1
InChIKey: UDNFTGPNINXXKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3cccc(F)c3)cc2C1
InChIKey: OEUWQKQKXMSSBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3ccc(F)cc3)cc2C1
InChIKey: LOMPCLUTYIJQDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2ncc(OCc3cccc(F)c3)cc2C1
InChIKey: DEYRCJWTEFEXHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(OCc3ccccc3)cc2C1
InChIKey: MTDZTBMSXYRUPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Partial antagonist activity at rat mGlu5 receptor expressed in HEK293 cells
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: UNVAUBBLZDQJLY-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 571.15, ALogP 5.95, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC
InChIKey: ZDYXRELDNKSUBF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.43, ALogP 5.41, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1
InChIKey: YDNMXGCURWGSPK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.38, ALogP 5.39, HBA 5, HBD 1, PSA 56.52, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1
InChIKey: WGAAHZPAINDSDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1OC
InChIKey: JSFCBYKENXVGRL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(Nc3cccc(S(N)(=O)=O)c3)oc12
InChIKey: OTMPGQSHVZZPJK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.43, ALogP 4.03, HBA 6, HBD 2, PSA 107.45, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1N
InChIKey: AATRJMCVLUZFSH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.39, ALogP 4.98, HBA 6, HBD 2, PSA 82.54, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1O[C@H]1CCNC1
InChIKey: XECUHDNZTMADFD-INIZCTEOSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.48, ALogP 5.14, HBA 7, HBD 2, PSA 77.78, QED 0.4
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccco2)c1
InChIKey: GAJQPJGSOQBXHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.4, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2cccs2)c1
InChIKey: QBEMGJXUXLYSRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.87, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)nc1
InChIKey: OROCACAYRSMAEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 4.21, HBA 6, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): c1ccc(-c2ccnc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: VJKPMBAJPKCXAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 3.6, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): c1ccc(-c2csc(Nc3ncnc4cc5c(cc34)OCCO5)n2)cc1
InChIKey: APPXITKFMIHZGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 4.27, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): Cl.c1cc(Nc2ncnc3cc4c(cc23)OCCO4)cc(-c2ccc[nH]2)c1
InChIKey: UZQBMBDIFFZJGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.14, HBA 5, HBD 2, PSA 72.06, QED 0.58
Compound (SMILES): CCCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: FPTCDUYOZYIIST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 325.41, ALogP 4.79, HBA 5, HBD 0, PSA 51.39, QED 0.65
Compound (SMILES): COc1ccc(N(c2nc(C)nc3oc(C)cc23)C(C)C)cc1
InChIKey: XCQKFUQOEIHSBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 311.38, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1.Cl
InChIKey: WZIIUILMMRGPJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: NTYDVUXIVLYUEG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 668.82, ALogP 4.2, HBA 9, HBD 3, PSA 128.77, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: FKPDOXLGSMSHFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 640.81, ALogP 4.59, HBA 9, HBD 2, PSA 102.91, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCN(C)C)cc43)c2=O)CC1
InChIKey: NTCOZURJKJMLEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 564.71, ALogP 3.02, HBA 9, HBD 2, PSA 102.91, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: HBKDXPFFGLQBAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 553.69, ALogP 5, HBA 8, HBD 1, PSA 79.7, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: PTNLKWJYWYHWJE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 567.72, ALogP 4.93, HBA 8, HBD 1, PSA 79.7, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: WJFLJWNZAPQFEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 652.82, ALogP 5.18, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCC(=O)NCCc5ccccc5)cc43)c2=O)CC1
InChIKey: HJMLYMYAWJITOM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 666.85, ALogP 5.22, HBA 9, HBD 2, PSA 108.8, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccc(NC(=O)CCCNC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: OMRDBXLTKZZDHE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]BE2254 from human alpha1a receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 652.82, ALogP 4.83, HBA 9, HBD 2, PSA 108.8, QED 0.19
Compound (SMILES): COc1ccccc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: XRTXYXCNVWUOKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4F)c3o2)cc(OC)c1OC
InChIKey: FLSKMXCIDGMHDI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4OC(F)(F)F)c3o2)cc(OC)c1OC
InChIKey: KDQOOIHKBSSOBE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.41, ALogP 6.16, HBA 7, HBD 1, PSA 74.98, QED 0.35
Compound (SMILES): CCOc1cccc(F)c1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: BFIIPSNMXRZJOY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.46, ALogP 5.8, HBA 7, HBD 1, PSA 74.98, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC(C)C)c3o2)cc(OC)c1OC
InChIKey: KCVOKHWVSRPHJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.48, ALogP 6.19, HBA 7, HBD 1, PSA 74.98, QED 0.34
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(OC)cccc4OC)c3o2)cc(OC)c1OC
InChIKey: QQAOLQXSAZVVHS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.46, ALogP 5.28, HBA 8, HBD 1, PSA 84.21, QED 0.4
Compound (SMILES): COc1ccc(F)cc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: ZQMGSEHFOOINGT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.43, ALogP 5.41, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1cc(C)ccc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: HWXDZAYQHRBBQT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.47, ALogP 5.58, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1ccc(C)cc1-c1cccc2nc(Nc3cc(OC)c(OC)c(OC)c3)oc12
InChIKey: ITJWUDWPWZELPJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.47, ALogP 5.58, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
InChIKey: PNIFOHGQPKXLJE-SDQBBNPISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta1-42 (unknown origin) aggregation assessed as amyloid fibril formation tested after 17 hrs by thioflavin T fluorescence method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc2c1=O
InChIKey: WGIWCQHSJILTOY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta1-42 (unknown origin) aggregation assessed as amyloid fibril formation tested after 17 hrs by thioflavin T fluorescence method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2c(c3cc(C(N)=O)ccc31)CCCCC2
InChIKey: KTJJEQUDVFRYSN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 312.41, ALogP 3.17, HBA 3, HBD 1, PSA 65.09, QED 0.88
Compound (SMILES): CN(C(=O)c1cc(I)cc(I)c1O)c1ccc(Oc2ccccc2)cc1
InChIKey: IPJOKQHNXOGTDE-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 571.15, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): COc1c(I)cc(I)cc1C(=O)N(C)c1ccc(Oc2ccccc2)cc1
InChIKey: NNDJLHXBJAFOGL-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 585.18, ALogP 5.97, HBA 3, HBD 0, PSA 38.77, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(I)cc(I)c1
InChIKey: LAQUMEUTKWGGMB-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 541.13, ALogP 5.94, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1
InChIKey: UMTPZGIAWDSYGR-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 571.15, ALogP 5.95, HBA 3, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)c1cc(I)cc(I)c1O
InChIKey: AQMUNMRLSASTHW-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 575.12, ALogP 5.79, HBA 3, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1O
InChIKey: ZAOAVLFVSAJCBE-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 591.57, ALogP 6.3, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): COc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: AMRQEBOWHMWKIR-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 605.6, ALogP 6.6, HBA 3, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1
InChIKey: BESCLJOAASIDEQ-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 575.57, ALogP 6.59, HBA 2, HBD 1, PSA 38.33, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(Cl)c2)cc1)c1cc(I)cc(I)c1O
InChIKey: ZGJYSGRERINDDW-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 591.57, ALogP 6.3, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cc(I)cc(I)c1O
InChIKey: CUIAKSDUGDBPFF-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 591.57, ALogP 6.3, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(I)cc(I)c1O
InChIKey: MJQBWIKDVPOWEQ-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.09, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): COc1c(I)cc(I)cc1C(=O)Nc1ccc2ccccc2c1
InChIKey: LSZPGMLJSBNNPG-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.12, ALogP 5.31, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cc(I)cc(I)c1
InChIKey: XKIPHAKMUBNTGX-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.09, ALogP 5.3, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(I)cc(I)c1O
InChIKey: IUHUYJVHOABGDI-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.13, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1
InChIKey: QVEDRWJLUCIQRV-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 555.15, ALogP 5.83, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cc(I)cc(I)c1O
InChIKey: XZTONAZXDPRIPR-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 575.57, ALogP 6.17, HBA 2, HBD 2, PSA 49.33, QED 0.37
Compound (SMILES): COc1cccc2onc(NCC(C)(C)c3ccccc3)c12
InChIKey: FRLKYVJLDPLCNR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 296.37, ALogP 4.23, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): CC(C)(CNc1noc2ccccc12)c1ccccc1
InChIKey: GTSKFZRBVBRULH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.34, ALogP 4.22, HBA 3, HBD 1, PSA 38.06, QED 0.77
Compound (SMILES): CCc1cccc2onc(NCC(C)(C)c3ccccc3)c12
InChIKey: RHRSHBYYEAYREV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.4, ALogP 4.78, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): CC(C)(CNc1noc2cccc(O)c12)c1ccccc1
InChIKey: JYQXXFRRTJCCDY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): COc1cccc2onc(N(C)CC(C)(C)c3ccccc3)c12
InChIKey: NUQIBSVYHSTFFE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 310.4, ALogP 4.25, HBA 4, HBD 0, PSA 38.5, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(-c3cc[nH]n3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIKey: YMPXJQPXFDQSNV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.37, ALogP 4.71, HBA 5, HBD 2, PSA 89.37, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(-c3cccc4ccccc34)nccc2n1Cc1noc(-c2ccccc2)n1
InChIKey: BUVASZPZZZNEAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.47, ALogP 5.65, HBA 6, HBD 1, PSA 94.04, QED 0.37
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccccc2)c1
InChIKey: AUHGYKJMPIHTCI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.45, ALogP 4.88, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): CCOc1cccc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(Cl)cc2)c1
InChIKey: QBTLZXDENPTYFB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.9, ALogP 5.53, HBA 5, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4-c4cn[nH]c4)c3o2)cc(OC)c1OC
InChIKey: AFCGAGZGPIDLNF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.48, ALogP 5.65, HBA 7, HBD 2, PSA 94.43, QED 0.34
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4nc(C)[nH]c4C)c3o2)cc(OC)c1OC
InChIKey: VVEBCQLECIQGHE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP 4.6, HBA 7, HBD 2, PSA 94.43, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5cn[nH]c45)c3o2)cc(OC)c1OC
InChIKey: LCVZRKFDNWPBET-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc5[nH]cnc45)c3o2)cc(OC)c1OC
InChIKey: ZWUCWBYYVLQXEP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of recombinant full length RSK2 (unknown origin) using biotin-AGAGRSRHSSYPAGT-OH as substrate after 150 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.44, ALogP 5.14, HBA 7, HBD 2, PSA 94.43, QED 0.4
Compound (SMILES): CCNC(=O)C1(Nc2nc(NC(C)c3ccc(Br)cc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: USFUUUMXPOLQNS-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 749.64, ALogP 6.01, HBA 8, HBD 3, PSA 115.38, QED 0.19
Compound (SMILES): CCNC(=O)C1(Nc2nc(N[C@@H](C)c3ccc(Br)cc3)nc(N3CC4CC3CN4S(=O)(=O)c3ccccc3OC(F)(F)F)n2)Cc2ccccc2C1
InChIKey: OBRPNIJJBQWHCS-HTFLBPPUSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 801.69, ALogP 5.44, HBA 10, HBD 3, PSA 141.68, QED 0.18
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCCc3ccc(Cl)c(Cl)c3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
InChIKey: NOTIBQBOROOYKJ-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 739.63, ALogP 6.04, HBA 8, HBD 3, PSA 115.38, QED 0.18
Compound (SMILES): CCNC(=O)C1(Nc2nc(NCCc3ccc(Cl)c(Cl)c3)nc(N3CC4CC3CN4S(=O)(=O)c3ccccc3OC(F)(F)F)n2)Cc2ccccc2C1
InChIKey: GEHBSLONJHNTNR-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with ICAM-1 preincubated for 30 mins followed by ICAM-1 addition measured after 60 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 791.68, ALogP 5.47, HBA 10, HBD 3, PSA 141.68, QED 0.17
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3CCO[C@@H](CO)C3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIKey: TYQOIFDVJMCWNW-XOKHGSTOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.4, ALogP 3.56, HBA 6, HBD 3, PSA 99.61, QED 0.61
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: MWEMZAUJQVTCGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.07, ALogP 4.64, HBA 6, HBD 3, PSA 91.48, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(F)cc3F)nccc2c1
InChIKey: DJYLSUHLHQFDOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.26, ALogP 4.31, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Fc1ccc(Oc2nccc3ccccc23)c(F)c1
InChIKey: SPMLDYAYUULMCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 257.24, ALogP 4.31, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1
InChIKey: BOGKGWCOWBCLCB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.59, ALogP 3.69, HBA 7, HBD 6, PSA 128.87, QED 0.13
Compound (SMILES): COc1cccc2ncnc(NCC(C)(C)c3ccccc3)c12
InChIKey: LDYUFSLJMKARCD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 307.4, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1cccc2ccnc(NCC(C)(C)c3ccccc3)c12
InChIKey: WZDLNTAETYKZDN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.41, ALogP 4.63, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): COc1cccc2nc(Cl)nc(NCC(C)(C)c3ccccc3)c12
InChIKey: JLEQOKDDRKNDTM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.84, ALogP 4.68, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): COc1cccc2nc(O)nc(NCC(C)(C)c3ccccc3)c12
InChIKey: WAYXJKGOWYBZSE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 323.4, ALogP 3.73, HBA 5, HBD 2, PSA 67.27, QED 0.75
Compound (SMILES): COc1cccc2oc(=O)nc(NCC(C)(C)c3ccccc3)c12
InChIKey: XYJOKKCUWQUUGY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.38, ALogP 3.59, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCNC(=O)O[C@H]1CC[C@](CNc2nn(C)c3cccc(OC)c23)(c2ccccc2)CC1
InChIKey: AYMVSAPTKYQTRO-FEHRVWHQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.56, ALogP 4.62, HBA 6, HBD 2, PSA 77.41, QED 0.57
Compound (SMILES): CCNC(=O)O[C@H]1CC[C@](CNc2n[nH]c3cccc(OC)c23)(c2ccccc2)CC1
InChIKey: WZZPYWCRKLLOTM-XZMJRDFISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.53, ALogP 4.61, HBA 5, HBD 3, PSA 88.27, QED 0.52