lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: JYQISZNEUXUGQQ-AVOIVTMUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.67, ALogP 3.89, HBA 7, HBD 1, PSA 98.86, QED 0.27
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)NC(C)(C)C)CO1
InChIKey: IPGDELGCMVFYFB-ITFYNRAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.67, ALogP 3.93, HBA 7, HBD 2, PSA 107.65, QED 0.28
Compound (SMILES): CCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: PTFWZADSBAPJRO-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 520.67, ALogP 3.89, HBA 7, HBD 1, PSA 98.86, QED 0.27
Compound (SMILES): COCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: LDYOEOZYCXXRPG-XSPZFIGHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.64, ALogP 2.78, HBA 8, HBD 2, PSA 116.88, QED 0.18
Compound (SMILES): CCCCN(C)C(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: PXEQLPNSWGPKSP-JQKKSWGYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 534.69, ALogP 4.28, HBA 7, HBD 1, PSA 98.86, QED 0.24
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)C)CO1
InChIKey: HWFXRPFSEMUHMI-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.67, ALogP 3.88, HBA 7, HBD 1, PSA 98.86, QED 0.28
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C(C)(C)C)CO1
InChIKey: MSBXZHDPQZMJMG-NJWWTUQPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.69, ALogP 4.27, HBA 7, HBD 1, PSA 98.86, QED 0.28
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)N(C)C)CO1
InChIKey: VCOKAORBULPQML-SYFPBJIXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.61, ALogP 3.11, HBA 7, HBD 1, PSA 98.86, QED 0.32
Compound (SMILES): CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: LKIFWBJHXYDKCY-SZSNWZDOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.59, ALogP 2.76, HBA 7, HBD 2, PSA 107.65, QED 0.31
Compound (SMILES): CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(N)=O)CO1
InChIKey: IGHYLOLSQMGLKN-IBZCDZKWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.56, ALogP 2.5, HBA 7, HBD 2, PSA 121.64, QED 0.32
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: IOISINYXKTVMBM-IDVLALEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Pichia pastoris using benzylamine as substrate after 5 mins
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 319.36, ALogP 3.01, HBA 4, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: YZGFCPABVFIIST-VOMIJIAVSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant JARID1C (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: WVMBEBUZWDQNJI-FDOHDBATSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 3.29, HBA 5, HBD 4, PSA 117.34, QED 0.42
Compound (SMILES): Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: BGVNUCMTSABTGD-BHDTVMLSSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.52, ALogP 3.68, HBA 5, HBD 4, PSA 117.34, QED 0.38
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GDIPAQOCWAFNMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant JMJD3 (unknown origin) incubated for 15 mins prior to substrate addition by AlphaScreen method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.23, ALogP 1.63, HBA 5, HBD 1, PSA 89.38, QED 0.84
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccnc(-c3cc(C(=O)O)ccn3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: RISAYHSKDUNHCU-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Pichia pastoris using benzylamine as substrate after 5 mins
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 374.4, ALogP 2.91, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): COC(=O)c1ccnc(-c2cc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)ccn2)c1.Cl
InChIKey: BPBLNCUETGHAPD-CJRXIRLBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant His-tagged LSD1 (171 to 836) assessed as hydrogen peroxide formation after 5 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 3, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): NC(=O)c1c(-c2ccc3ccccc3c2)nn(CC(F)(F)F)c1N
InChIKey: VDZHLFXFLUTSGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.3, ALogP 2.95, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)(C)Cn1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: MBGIYYACOFRHPK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.41, ALogP 3.43, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3cc(O)ccc3c2)c(C(N)=O)c1N
InChIKey: UDDXHPWOKOGREN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depletion of ATP by Kinase glo luciferase assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.38, ALogP 2.85, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: RLCOKRNYALYJSA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.41, ALogP 3.15, HBA 5, HBD 2, PSA 96.16, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3ccccc3c2)c(C(N)=O)c1N
InChIKey: GOVJFDDBXXRSQE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.37, ALogP 2.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: XZLFLNWUBLMFQW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): Cc1cccc2c1c(Cc1ccc(C3CC3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PGWYHQLQLNCJMZ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.51, ALogP 2.39, HBA 6, HBD 4, PSA 95.08, QED 0.51
Compound (SMILES): CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIKey: OJLFHAUEWOXGIM-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.46, ALogP 1.91, HBA 6, HBD 4, PSA 95.08, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-ATIKGZCNSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: FZFBVNWNSLGODI-ODTAKUCXSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 466.53, ALogP 2.66, HBA 6, HBD 1, PSA 86.33, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XYGLPQKLFZTJNU-UZSVIBPSSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 597.71, ALogP 3.84, HBA 8, HBD 3, PSA 133.45, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3ccccc3)c2)cc1
InChIKey: XZLXRLLLEURUDV-UZSVIBPSSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 626.73, ALogP 2.73, HBA 10, HBD 2, PSA 147.08, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: BHGGDODFQBKJAC-RIVUNLKLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 615.73, ALogP 3.53, HBA 7, HBD 3, PSA 124.22, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XCLWZPPKPAYIQR-KKYNAJBLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 759.86, ALogP 4.74, HBA 10, HBD 4, PSA 184.14, QED 0.08
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3cccnc23)c1
InChIKey: YVLVIUASDJALDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: AEZTZVXEQNZMAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCSCC3)c3ncccc3n2)c1
InChIKey: LAJOOPKTQLJXTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 2.95, HBA 6, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): O=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: RNKIPURTYKETCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.41, ALogP 1.63, HBA 7, HBD 1, PSA 96.28, QED 0.75
Compound (SMILES): CN1CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: LGKDZRALOVFRQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.15, HBA 6, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCC(F)(F)CC3)c3ncccc3n2)c1
InChIKey: NPBGCHVKHZYPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.35, ALogP 3.63, HBA 5, HBD 1, PSA 62.14, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cccc(O)c3)nc3cccnc23)C[C@H](C)O1
InChIKey: KBLPKWQHUKCBAS-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.4, ALogP 3.01, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2ncccc2n1
InChIKey: CAADCUOKCJXUCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: DUOYAQJOFYTACW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: UVVYEWWPEVHICD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: IKYAGFYODTVWAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: XXWFFCFOQNPIOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: STKQYCIYWSDBHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: OATNLNQDKBCRMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MFXSRQDXRUJPEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): c1cncc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: RJCXKCQDZMPEQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 1.92, HBA 6, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc2c1
InChIKey: SLKIPRPJNHWGFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc2c1
InChIKey: LCKAQBVCMNLBPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: MCDDZMMDVXAFRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: NNPNFQBRMCHWBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: YZDZNOLLDBZBNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 351.37, ALogP 1.28, HBA 8, HBD 1, PSA 106.02, QED 0.75
Compound (SMILES): CC(=O)N(C(C)=O)c1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: KZNBSMCTWITRED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.41, ALogP 1.22, HBA 9, HBD 0, PSA 114.3, QED 0.65
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: BAUJGAAVCKPEHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: ATOYGHKJTIKHRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccnc3n2)cn1
InChIKey: YLXILPLJXMFTQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: ZLCCZODSXXODNP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.41, ALogP 2.28, HBA 6, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
InChIKey: IWGYKKQUKQZOMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: NUVCPSZAUMDZDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(O)c1
InChIKey: VVFWKPYHLDVFKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: VJWIEZXVCVSSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.41
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: QPGGJLJWPWILAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccnc1
InChIKey: BBWOBAJVRZKBTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: QZNXITNZMZADJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: VJDIJYRYGNHOBH-OMQSBVIBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 433.5, ALogP 2.68, HBA 7, HBD 0, PSA 83.53, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: YIHQTKFVUKDKDQ-FXEFVXDJSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 513.59, ALogP 3.39, HBA 8, HBD 1, PSA 101.55, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: UJGFISCPBAEGSZ-OMQSBVIBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 467.58, ALogP 2.93, HBA 8, HBD 1, PSA 92.32, QED 0.55
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: VBOBVMMYZHORIY-VQKSECAYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 614.7, ALogP 3.81, HBA 8, HBD 1, PSA 112.63, QED 0.32
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: WCQXADJIYXVGOP-MRKXFKPJSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 467.52, ALogP 3.08, HBA 7, HBD 0, PSA 83.53, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ZEDXCXXZRPRCMB-DJOAIXOZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 598.69, ALogP 4.27, HBA 9, HBD 2, PSA 130.65, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: NRNTUCUWQCEXKS-VCILPBCZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 541.6, ALogP 3.31, HBA 9, HBD 1, PSA 118.62, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ODJALUHHXJGPRG-XTAUHMBVSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 512.6, ALogP 2.96, HBA 7, HBD 2, PSA 104.35, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: FRKTZXLEIOJHMB-CENDIDJXSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 466.6, ALogP 2.5, HBA 7, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: PCNRNNDDIPEZBV-JQSCXEDISA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 521.61, ALogP 3.47, HBA 6, HBD 3, PSA 110.91, QED 0.42
Compound (SMILES): Oc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XGGJRXOHVXJAGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged full length human PI3Kalpha D810A mutant expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.36, ALogP 2.69, HBA 8, HBD 2, PSA 104.74, QED 0.56
Compound (SMILES): Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-WMLDXEAASA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COC[C@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-RHSMWYFYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 3473 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69