lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc2nc(-c3c(F)c(F)c(-c4cccc(F)c4)c(F)c3F)[nH]c12
InChIKey: BTKIPCTWQQCUQY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 404.29, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-c4cccc(F)c4)c(F)c3F)nc2c1
InChIKey: LCEPPGQJYNTMJZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.32, ALogP 5.6, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)[nH]c2c1
InChIKey: CVWHAKKPTAXDGE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.46, ALogP 7.04, HBA 3, HBD 2, PSA 75.21, QED 0.19
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccc(F)c4F)c(F)c3F)nc12
InChIKey: SKYZMWVJZWEORM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.28, ALogP 5.43, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cc(F)cc(F)c4)c(F)c3F)nc12
InChIKey: GLJBNHZSNNSOGW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.28, ALogP 5.43, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(F)c(F)c4)c(F)c3F)nc12
InChIKey: NWKHEKJGLCAMKL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.28, ALogP 5.43, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccccc4F)c(F)c3F)nc12
InChIKey: BWIGFDAZMPXHOZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.29, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)nc12
InChIKey: TVZWJDAWOOEUEP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.43, ALogP 6.73, HBA 3, HBD 2, PSA 75.21, QED 0.2
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccc(F)cc4)c(F)c3F)nc12
InChIKey: HCNCGHWYBKJZMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.29, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(F)cc4)c(F)c3F)[nH]c2c1
InChIKey: FFRTZRGWHXARIE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 418.32, ALogP 5.6, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C=O)cc5)cc4)cc3)[nH]c2c1
InChIKey: SHVSYMLCHHNJRW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.48, ALogP 6.51, HBA 4, HBD 2, PSA 92.28, QED 0.29
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)nc12
InChIKey: PBGLVEJRGZAXFG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.29, ALogP 4.55, HBA 3, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C(=O)O)cc4)cc3)[nH]c2c1
InChIKey: ZZCNVHMOJRFMFJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 464.48, ALogP 6.39, HBA 4, HBD 3, PSA 112.51, QED 0.27
Compound (SMILES): O=C(O)c1cccn2cc(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: ONLXSUSSYXVADL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.34, ALogP 4.37, HBA 3, HBD 1, PSA 54.6, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)[nH]c2c1
InChIKey: LZTRVMALDGSOEQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.36, ALogP 5.52, HBA 3, HBD 2, PSA 65.98, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4F)c(F)c3F)[nH]c2c1
InChIKey: VCCNLDRHEVXGAJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.32, ALogP 5.6, HBA 2, HBD 2, PSA 65.98, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)[nH]c2c1
InChIKey: GYUZUNLYAOOIMP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.32, ALogP 4.85, HBA 3, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C=O)cc4)cc3)[nH]c2c1
InChIKey: UTEFBMMIYWZXAZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.48, ALogP 6.51, HBA 4, HBD 2, PSA 92.28, QED 0.29
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccccc5)cc4)cc3)[nH]c2c1
InChIKey: CPACYXFOZWHRQZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.5, ALogP 6.48, HBA 3, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4ccsc4)c(F)c3F)nc12
InChIKey: HVMJBEVVONFMEJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.33, ALogP 5.21, HBA 3, HBD 2, PSA 65.98, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(F)c(F)c4)c(F)c3F)[nH]c2c1
InChIKey: BBMODJAOCIWEHT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 436.31, ALogP 5.74, HBA 2, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cc(F)cc(F)c4)c(F)c3F)[nH]c2c1
InChIKey: JVDODIWKLNWPCA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 436.31, ALogP 5.74, HBA 2, HBD 2, PSA 65.98, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cnccn4)cc3)[nH]c2c1
InChIKey: XFGLGTNMXMEMMZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.35, ALogP 3.69, HBA 4, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccc(OC(F)(F)F)c4)c(F)c3F)nc12
InChIKey: QHBATGQGWYISGR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 470.3, ALogP 6.05, HBA 3, HBD 2, PSA 75.21, QED 0.28
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccs4)cc3)[nH]c2c1
InChIKey: FJYQCPBMNHWHQB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Enzyme Assay: The DHODH activity assay is a coupled enzyme assay in which oxidation of DHO and subsequent reduction of ubiquinone are stoichiometrically equivalent to the reduction of DCIP (2,6-dichlorophenol). The reduction of DCIP is accompanied by a loss of absorbance at 610 nm.Reagents Used:L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.--3183650 Decylubiquinone, Sigma, D7911Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer2,6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in bufferDecylubiquinone stock solution of 20 mM in bufferDMSO used as vehicleProcedure:5 .mu.L of Dimethyl sulfoxide or a compound of formula I in DMSO solution was added to the wells of a 96 well plate. Compounds of formula I were measured at 10 .mu.M.
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 334.4, ALogP 4.97, HBA 3, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): O=C1CC(N2CCCCCC2)C(=O)N1c1cccc2ccccc12
InChIKey: XZGDXKWJMZQFNV-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.41, ALogP 3.35, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CP(=O)(O)c1nc2ccccc2s1
InChIKey: IMNBCOMVWKPFFK-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 213.2, ALogP 1.82, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)/C=C/C(N)=O)cc1
InChIKey: UVQKHZYECKKBBZ-VOTSOKGWSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 204.23, ALogP 0.98, HBA 2, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): N/C=C1\C=C(c2ccccc2)OC1=S
InChIKey: YYGIHQMKADABMG-VQHVLOKHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 203.27, ALogP 2.23, HBA 3, HBD 1, PSA 35.25, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC(C)c3ccccc3)sc2n1
InChIKey: RCVHNCAKCFNAJR-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 341.44, ALogP 2.95, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC3CCCC(C)C3C)sc2n1
InChIKey: HNMHSCJQNLBRMJ-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCCSC3CCCCC3)sc2n1
InChIKey: UIMXQVXBILGIJQ-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.58, ALogP 3.65, HBA 6, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CCOCCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: QHJSQCVJZHPWTP-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.42, ALogP 1.62, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NC(C)CCc3ccccc3)sc2n1
InChIKey: MELALEMOJNUKTD-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.49, ALogP 3.21, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)sc2n1
InChIKey: CFJWWAIZWORXCC-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.42, ALogP 2.12, HBA 7, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCc3ccc(Cl)cc3)sc2n1
InChIKey: JQCLKVSUROUXAF-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 375.88, ALogP 3.09, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1
InChIKey: VQUULKDZNHFNBD-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 385.49, ALogP 2.83, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCCC3=CCCCC3)sc2n1
InChIKey: TZLLYBAKYZJJGO-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 345.47, ALogP 3.08, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): COCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: DDGDTEDJJKQMCA-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.36, ALogP 0.84, HBA 6, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)NCc3ccccc3Cl)sc2n1
InChIKey: OIXFEZPABQBOPX-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.85, ALogP 3.04, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: NEGWWOJFNIDTET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 515.54, ALogP 5.58, HBA 7, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)cccc2c1
InChIKey: SMOITNGFALEXMK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.54, ALogP 6.24, HBA 6, HBD 1, PSA 84.84, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(F)cc3Br)cccc2c1
InChIKey: OYWLFRHHNUFGMU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.34, ALogP 5.06, HBA 5, HBD 1, PSA 71.95, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(OC(F)(F)F)cc3Cl)cccc2c1
InChIKey: DNAKQKSMBCBZJZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.9, ALogP 5.71, HBA 6, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(F)cc3Cl)cccc2c1
InChIKey: VPOHBVFVOWJLFM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: 293 Cells stably transfected with either Nav 1.7 or Nav 1.5 were recorded in population patch-clamp mode with the IonWorks Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation.Cells were held at -110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of -15 mV, then put through a series of 26 pulses of 150 msec duration to -20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to -20 mV was subtracted from the peak current evoked by the 26th pulse to -20 mV to correct for leak current.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.89, ALogP 4.95, HBA 5, HBD 1, PSA 71.95, QED 0.51