lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(-c4ccccc4F)cc3F)[nH]c12
InChIKey: WNDRUXLWVOPPBV-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 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.32, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccccc4F)cc3F)nc2c1
InChIKey: QPOQVFPGBDUJMU-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 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.35, ALogP 5.18, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccccc4F)cc3)nc2c1
InChIKey: DNMGOKWLYOKSAL-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 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.36, ALogP 5.04, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3F)[nH]c12
InChIKey: AWUMAJRSVHKXFH-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 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.33, ALogP 4.73, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccccc4)cc3F)nc2c1
InChIKey: FXKUFVYULYLMDA-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 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 346.36, ALogP 5.04, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccccc4)cc3F)nc12
InChIKey: WVRNSZJWVRIHDE-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.32, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccc(F)cc4F)cc3F)nc2c1
InChIKey: YQUUJHAHVMLEBR-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 382.34, ALogP 5.32, HBA 2, HBD 2, PSA 65.98, QED 0.5
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccc(F)cc4F)cc3)nc2c1
InChIKey: LSYPKFRINHKZLW-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.35, ALogP 5.18, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1cc(Cl)cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c12
InChIKey: OIBOLCUBBRZPIV-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 = 994 nM (pChEMBL 6)
Descriptors: MW 348.79, ALogP 5.25, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1
InChIKey: UTYOUKVFFRZKEZ-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.33, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.35
Compound (SMILES): O=C(O)c1cc(Cl)cc2[nH]c(-c3ccc(-c4ccccc4)cc3F)nc12
InChIKey: FMLQMILUGHYCCC-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 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 366.78, ALogP 5.39, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): O=C(O)c1cc(Cl)cc2[nH]c(-c3ccc(-c4ccccc4F)cc3)nc12
InChIKey: NILVMWOSEVRMAT-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 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.78, ALogP 5.39, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): COc1cc(-c2ccccc2)ccc1-c1nc2c(C(=O)O)cc(C)cc2[nH]1
InChIKey: PMOVQFKXGQTFNI-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 358.4, ALogP 4.91, HBA 3, HBD 2, PSA 75.21, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)cc(-c4ccccc4)cc3F)[nH]c2c1
InChIKey: UYFGVFCDGKOMIJ-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 364.35, ALogP 5.18, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1cc(Cl)cc2c1N=C(c1ccc(-c3ccccc3)cc1)C2
InChIKey: NOYYEFPQHYBYKE-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 347.8, ALogP 5.38, HBA 2, HBD 1, PSA 49.66, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccc(F)c4F)cc3)[nH]c2c1
InChIKey: KTVZZUTVIUIUPJ-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 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.35, ALogP 5.18, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)cn3)[nH]c2c1
InChIKey: QICZIPSVADBEQO-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 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.36, ALogP 4.3, HBA 3, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(Nc4ccccc4)cc3)nc12
InChIKey: PBNNBIJUTLDQDJ-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 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 329.36, ALogP 4.67, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(Oc4c(F)cccc4F)cc3)nc12
InChIKey: QINIBKSDESCWHX-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.32, ALogP 5, HBA 3, HBD 2, PSA 75.21, QED 0.53
Compound (SMILES): O=C(O)c1cc(F)cc2[nH]c(-c3ccc(-c4cccnc4)cc3)nc12
InChIKey: FCOBGDQSHXUNQQ-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 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.32, ALogP 4.13, HBA 3, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccnc4)cc3)[nH]c2c1
InChIKey: AFOJUWLVLGDVMP-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 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.36, ALogP 4.3, HBA 3, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): O=C(O)c1cccc2cc(-c3ccc(-c4ccccc4)cc3)[nH]c12
InChIKey: GNYZNXGNZXSKNH-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.36, ALogP 5.2, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(-c4c(F)cccc4F)cc3)[nH]c12
InChIKey: AILMAOHWYOLUJF-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 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.32, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: CDAODQSXHRPVQM-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.37, ALogP 5.03, HBA 3, HBD 2, PSA 75.21, QED 0.54
Compound (SMILES): O=C(O)c1cc(F)cc2[nH]c(-c3c(F)cc(-c4ccccc4)cc3F)nc12
InChIKey: LEIZIPNTVLITST-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.31, ALogP 5.01, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(Oc4ccccn4)cc3)[nH]c2c1
InChIKey: ISZZGFDIEMLRJC-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 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.36, ALogP 4.42, HBA 4, HBD 2, PSA 88.1, QED 0.57
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccccc4)nc3)nc2c1
InChIKey: MLYJJISQOFFZCT-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 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 329.36, ALogP 4.3, HBA 3, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4c(F)cccc4F)cc3)nc2c1
InChIKey: AZBJTZOTCYNSGJ-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 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.35, ALogP 5.18, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-n4c(C)ccc4C)c(F)c3F)nc2c1
InChIKey: BXARWXKLUVEOLM-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.36, ALogP 5.2, HBA 3, HBD 2, PSA 70.91, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(CN5CCCCC5)cc4)c(F)c3F)[nH]c2c1
InChIKey: RPMXVWJPJTZGEC-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.49, ALogP 6.45, HBA 3, HBD 2, PSA 69.22, QED 0.25
Compound (SMILES): Cc1cc(C(=O)O)c2nc(C#Cc3ccccc3)[nH]c2c1
InChIKey: ZUKKGZROCXGSMC-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 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 276.3, ALogP 2.97, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccc(NC(=O)C5CCCN5)cc4)c(F)c3F)[nH]c2c1
InChIKey: JSZHCTVLONBKEM-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 512.46, ALogP 5.15, HBA 4, HBD 4, PSA 107.11, QED 0.22
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4cccc(NC(=O)C5CCCN5)c4)c(F)c3F)[nH]c2c1
InChIKey: URRUFKLHYVPCHN-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 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.46, ALogP 5.15, HBA 4, HBD 4, PSA 107.11, QED 0.22
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCOCC5)cc4)cc3)[nH]c2c1
InChIKey: PZEIDKUWXATULH-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 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.56, ALogP 5, HBA 5, HBD 2, PSA 87.68, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)[nH]c2c1
InChIKey: CSJWRDDUNIYCBL-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 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 469.59, ALogP 6.16, HBA 4, HBD 2, PSA 78.45, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCCN5)cc4)cc3)[nH]c2c1
InChIKey: JWWPJZYSXPFDSF-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 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.5, ALogP 4.59, HBA 4, HBD 4, PSA 107.11, QED 0.36