lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)C5CCNCC5)cc4)cc3)[nH]c2c1
InChIKey: YRUJWAVORLHXJV-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 = 3691 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.53, ALogP 4.84, HBA 4, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccc(O)c(O)c4)cc3)nc2c1
InChIKey: WTBXDLPDTCURHJ-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.37, ALogP 4.31, HBA 4, HBD 4, PSA 106.44, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(C(=O)NC5CCNCC5)cc4)cc3)[nH]c2c1
InChIKey: IMJPNERLZARQPF-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 = 6637 nM (pChEMBL 5.179999828338623)
Descriptors: MW 454.53, ALogP 4.39, HBA 4, HBD 4, PSA 107.11, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)cc3)n(CCO)c2c1
InChIKey: CZBOSGMAWBEBPS-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 = 4789 nM (pChEMBL 5.320000171661377)
Descriptors: MW 372.42, ALogP 4.37, HBA 4, HBD 2, PSA 75.35, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c2c(c1)nc(-c1c(F)c(F)c(-c3ccc(O)cc3)c(F)c1F)n2CCO
InChIKey: BTJZWKLGVNJDJE-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 460.38, ALogP 4.63, HBA 5, HBD 3, PSA 95.58, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccc(OCCC5CCNCC5)cc4)cc3)nc2c1
InChIKey: HQPQPGWAXGTNBR-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 = 6014 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.56, ALogP 5.67, HBA 4, HBD 3, PSA 87.24, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-c4ccc(O)cc4)c(F)c3F)nc2c1
InChIKey: YQZSTUZKFCJKJJ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.33, ALogP 5.17, HBA 3, HBD 3, PSA 86.21, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2c(c1)nc(-c1ccc(-c3ccc(O)cc3)cc1)n2CCO
InChIKey: HHQIASAQIMOWIO-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 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.42, ALogP 4.07, HBA 5, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): CONC(=O)c1cc(C)cc2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c12
InChIKey: GYWSPXLCCGBTQY-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 429.37, ALogP 5.05, HBA 3, HBD 2, PSA 67.01, QED 0.27
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccc(OCCO)cc4)cc3)nc2c1
InChIKey: DPCJMHKDGPSJFJ-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.42, ALogP 4.27, HBA 4, HBD 3, PSA 95.44, QED 0.46
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-c4ccccc4OCc4ccccc4)c(F)c3F)nc2c1
InChIKey: BBTZKEVGRYBKFG-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.46, ALogP 7.04, HBA 3, HBD 2, PSA 75.21, QED 0.19
Compound (SMILES): O=C(O)c1cccc2nc(-c3c(F)c(F)c(-c4ccccc4OCc4ccccc4)c(F)c3F)[nH]c12
InChIKey: LMZVHCLFGHOZHA-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 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.43, ALogP 6.73, HBA 3, HBD 2, PSA 75.21, QED 0.2
Compound (SMILES): Cc1cc(C(N)=O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1
InChIKey: AHBDYOPNDNTIJA-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.35, ALogP 4.86, HBA 2, HBD 2, PSA 71.77, QED 0.38
Compound (SMILES): Cc1cc(-c2nnn[nH]2)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1
InChIKey: KCTWAYIAYYBFAO-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.36, ALogP 4.94, HBA 4, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-c4cccc(O)c4)c(F)c3F)nc2c1
InChIKey: SEBXJVNLSSBOPQ-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 416.33, ALogP 5.17, HBA 3, HBD 3, PSA 86.21, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)nc2c1
InChIKey: GNXONVGAKKOVMS-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 506.46, ALogP 7.04, HBA 3, HBD 2, PSA 75.21, QED 0.19
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-c4ccccc4OCc4ccccc4)cc3)nc2c1
InChIKey: LFNHGGQTWSLTSN-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.5, ALogP 6.48, HBA 3, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): O=C(O)c1cccc2nc(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)[nH]c12
InChIKey: HZUTZWRSWDXABT-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.43, ALogP 6.73, HBA 3, HBD 2, PSA 75.21, QED 0.2
Compound (SMILES): Nc1nnc(-c2cccc3[nH]c(-c4ccc(-c5ccccc5)cc4)nc23)s1
InChIKey: DFOIRQYTDYPKCK-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 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.45, ALogP 5, HBA 5, HBD 2, PSA 80.48, QED 0.47
Compound (SMILES): Cc1cc(C#N)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1
InChIKey: JTWZTNIVBHRYSE-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.33, ALogP 5.63, HBA 2, HBD 1, PSA 52.47, QED 0.36
Compound (SMILES): Cc1ccc(C)n1-c1c(F)c(F)c(-c2nc3cccc(C(=O)O)c3[nH]2)c(F)c1F
InChIKey: SPMMQCWTFYZQST-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.34, ALogP 4.89, HBA 3, HBD 2, PSA 70.91, QED 0.38
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cnn(Cc5ccccc5)c4)cc3)[nH]c2c1
InChIKey: UUXRJPDNINDNFO-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 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 408.46, ALogP 5.15, HBA 4, HBD 2, PSA 83.8, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccccc5C#N)cc4)cc3)[nH]c2c1
InChIKey: PXFZRTFUPCTKSZ-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 445.48, ALogP 6.57, HBA 4, HBD 2, PSA 99, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)n(C)c2c1
InChIKey: QTKKKBKUZVXQLJ-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.36, ALogP 5.47, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccncc5)cc4)cc3)[nH]c2c1
InChIKey: IPXUOTMINPRLQO-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.48, ALogP 5.88, HBA 4, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2c1
InChIKey: LQVQEDHASUEYNI-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.5, ALogP 6.48, HBA 3, HBD 2, PSA 75.21, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccc(O)c4)cc3)[nH]c2c1
InChIKey: OLDHBEHXNFYHIQ-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 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.37, ALogP 4.61, HBA 3, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(O)cc4)cc3)[nH]c2c1
InChIKey: OYORHXPDRAXPRI-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.37, ALogP 4.61, HBA 3, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): O=C(O)c1cccc2[nH]c(-c3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc12
InChIKey: MMITXPBGSSAHHA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.47, ALogP 6.17, HBA 3, HBD 2, PSA 75.21, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5ccccn5)cc4)cc3)[nH]c2c1
InChIKey: FUFAUJSDMIDFDU-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.48, ALogP 5.88, HBA 4, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCc5cccnc5)cc4)cc3)[nH]c2c1
InChIKey: DEWWKDUKKRNWBO-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.48, ALogP 5.88, HBA 4, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)c2[nH]c(-c3ccc(-n4c(C)ccc4C)cc3)nc2c1
InChIKey: USIITSSKLSQYFA-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.4, ALogP 4.64, HBA 3, HBD 2, PSA 70.91, QED 0.57
Compound (SMILES): O=C(O)c1cccn2nc(-c3ccc(-c4ccccc4)cc3)nc12
InChIKey: IBBWGASAVKTIRZ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.33, ALogP 3.76, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)c2c(c1)nc(-c1c(F)c(F)c(-c3ccccc3)c(F)c1F)n2C
InChIKey: ODRKLDQUSFUXGF-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.36, ALogP 5.47, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): O=C(O)c1cccc2nc(-c3c(F)c(F)c(-c4cccs4)c(F)c3F)[nH]c12
InChIKey: HXAHPIFOQVKSSZ-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.33, ALogP 5.21, HBA 3, HBD 2, PSA 65.98, QED 0.37