lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ccnc(C(F)(F)F)n2)C1(C)C)c1ccccc1
InChIKey: DCOUJDXTRUZIAV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.5, ALogP 4.45, HBA 7, HBD 2, PSA 99.27, QED 0.53
Compound (SMILES): Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIKey: ISFDTOJRUMCZKX-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.52, ALogP 3.88, HBA 7, HBD 2, PSA 99.27, QED 0.58
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1
InChIKey: IPZRNWVYAFZMLF-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.56, ALogP 3.32, HBA 9, HBD 2, PSA 117.09, QED 0.44
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)O[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: DGHHJVFKMVEUBA-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.52, ALogP 3.58, HBA 8, HBD 2, PSA 108.5, QED 0.54
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncncc2F)C1(C)C)c1ccccc1
InChIKey: YZTCJPKXCNVMFY-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.5, ALogP 3.57, HBA 7, HBD 2, PSA 99.27, QED 0.61
Compound (SMILES): Cc1csc2c(Nc3[nH]nc4c3CN(C(=O)N3C[C@@H]5CCCN5C[C@@H]3C)C4(C)C)ncnc12
InChIKey: DRLGERREYVRHKW-GJZGRUSLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 466.62, ALogP 3.81, HBA 7, HBD 2, PSA 93.28, QED 0.6
Compound (SMILES): Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1F
InChIKey: OCBABHCLVYNBMH-JSGCOSHPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.52, ALogP 2.73, HBA 6, HBD 2, PSA 93.28, QED 0.76
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1CC1c1ccccc1
InChIKey: OAZGQVQGZOYMDV-JRZJBTRGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3ccoc23)C1(C)C)c1ccccc1
InChIKey: GVOXBNWBPNXFLS-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.54, ALogP 3.75, HBA 7, HBD 3, PSA 115.21, QED 0.4
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC2C[C@H]2c2ccccc2)C3(C)C)c2ccccc2n1
InChIKey: UCDNJCAQEUFACH-YMXDCFFPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.55, ALogP 4.72, HBA 5, HBD 3, PSA 98.83, QED 0.42
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4ccccc34)c2CN1C(=O)NC1C[C@H]1c1ccccc1
InChIKey: WBNZBOKLVSLIMJ-DIMJTDRSSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 439.52, ALogP 4.41, HBA 5, HBD 3, PSA 98.83, QED 0.44
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(C4CC4)nc4ccccc34)c2CN1C(=O)NC1C[C@H]1c1ccccc1
InChIKey: HOLZAGLNHMIMAP-YDNXMHBPSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.59, ALogP 5.29, HBA 5, HBD 3, PSA 98.83, QED 0.36
Compound (SMILES): COc1nc(Nc2[nH]nc3c2CN(C(=O)NC2CC2c2ccccc2)C3(C)C)nc(N2CCCC2C#N)n1
InChIKey: DIJBNVANXQAKQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.59, ALogP 3.16, HBA 9, HBD 3, PSA 147.98, QED 0.45
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1cccc(F)c1F
InChIKey: LJIAMQXFSCERQG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 327.29, ALogP 2.89, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): COC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIKey: BUBCYTPLJASONC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 438.51, ALogP 2.42, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): O=C1C=C(N2CCCCC2)C(c2ccc(N3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1
InChIKey: ZGMJMJGEMCIZHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.55, ALogP 3.86, HBA 5, HBD 1, PSA 64.7, QED 0.66
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCOCC2)cc1
InChIKey: GTIRAGOOFZRGKG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.42, ALogP 2.45, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C1CC(=O)N(c2ccc3nc[nH]c3c2)C1c1cc(F)cc(F)c1F
InChIKey: ZNAAGVDTDSPPLX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrate. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme.
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 345.28, ALogP 3.03, HBA 3, HBD 1, PSA 66.06, QED 0.57
Compound (SMILES): Cc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: HKWZIRZRRMVZLR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.48, ALogP 3.99, HBA 5, HBD 1, PSA 89.26, QED 0.49
Compound (SMILES): Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: OXUVQJSYCSENDV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.47, ALogP 4.13, HBA 5, HBD 1, PSA 89.26, QED 0.44
Compound (SMILES): Cc1c(Cc2cccnc2S(=O)(=O)c2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VMTOVYLJSNNHHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.93, ALogP 4.65, HBA 5, HBD 1, PSA 89.26, QED 0.44
Compound (SMILES): Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: KYUFJYQBFIKRME-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 3.99, HBA 5, HBD 1, PSA 89.26, QED 0.49
Compound (SMILES): Cc1c(Cc2ncccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: UGRIROPFMGFXMB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 438.48, ALogP 3.99, HBA 5, HBD 1, PSA 89.26, QED 0.49
Compound (SMILES): Cc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: YSVZRJDOEFUDEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.47, ALogP 3.8, HBA 5, HBD 1, PSA 81.3, QED 0.51
Compound (SMILES): Cc1c(Cc2cccnc2)c2cc(F)ccc2n1CC(=O)O
InChIKey: GWZQBMNVRAZLAZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Radioligand Binding Assay: Radioligand binding assay using CRTH2.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 298.32, ALogP 3.16, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)nc1
InChIKey: MWKNDWLOLXYLPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.38, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ccc(-c3cccc(C(F)(F)F)c3)nc2)c(C(=O)O)c1
InChIKey: BQLVBLBIXTYOHY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 372.35, ALogP 5.52, HBA 3, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2c(F)cc(O)cc2F)nc1
InChIKey: XRTDEDQIYNPCKC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.35, ALogP 4.45, HBA 5, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): COc1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cc1-c1ccccc1
InChIKey: BAYDZWCMOWRUPQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.41, ALogP 5.08, HBA 4, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3)c(F)c2)c(C(=O)O)c1
InChIKey: PFGOXABJGOKVCN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.34, ALogP 4.64, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C2CC2)nc1
InChIKey: UFZMOOJDLXYQNJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.44, ALogP 5.34, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cncc(-c2ccccc2)c1
InChIKey: NNTOFPYWDOJPGX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 330.39, ALogP 5.07, HBA 3, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): Cc1ccc(Nc2cc(Cl)cnc2-c2ccccc2)c(C(=O)O)c1
InChIKey: LEDHCZLIAKEJKG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.79, ALogP 5.15, HBA 3, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(-c2ccccc2)c1
InChIKey: ISPVTZXAQTYOIQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 6.73, HBA 3, HBD 2, PSA 62.22, QED 0.37
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC3CC3)c2)nc1
InChIKey: JBMZXGGPBNXZRF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.44, ALogP 5, HBA 5, HBD 2, PSA 84.34, QED 0.59
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(C2CC2)c(-c2ccccc2)c1
InChIKey: DELRAIAWQPRYNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.45, ALogP 5.95, HBA 3, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): Cc1ccc(Nc2cnc(N3CCCCC3)c(C)c2)c(C(=O)O)c1
InChIKey: KYXLPJYUHFIQRE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.41, ALogP 4.13, HBA 4, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): Cc1ccc(Nc2cnc(N3CCCCCC3)c(C)c2)c(C(=O)O)c1
InChIKey: JULQTXJCIXPDKN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.44, ALogP 4.52, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1
InChIKey: MKXVTOOGTQZGNL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.78, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIKey: IRWOSSUDEZEAJN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.4, ALogP 4.9, HBA 4, HBD 2, PSA 71.45, QED 0.66
Compound (SMILES): CCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIKey: OAGAUBSCXAYPGO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.43, ALogP 5.21, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): CCOc1cccc(-c2cc(C)c(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIKey: MPVNLZRLXIKJFP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.43, ALogP 5.21, HBA 4, HBD 2, PSA 71.45, QED 0.63
Compound (SMILES): COc1cccc(-c2ncc(Nc3ccc(C(F)(F)F)cc3C(=O)O)cc2C)c1
InChIKey: SZXQQLJDAMZDHN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 402.37, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIKey: XEPKGLUNXDVLPU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.4, ALogP 4.82, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): CCOc1ccc(F)c(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIKey: YKRQBYOUFSSULJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.39, ALogP 5.04, HBA 4, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccccc3F)nc2)c(C(=O)O)c1
InChIKey: GWGIRBBQSKLSNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 322.34, ALogP 4.64, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3)c(C)c2)c(C(=O)O)c1
InChIKey: GNILKTYMFCGLEY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.38, ALogP 4.81, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ccc(-c3cc(OC(C)C)ccc3F)nc2)c(C(=O)O)c1
InChIKey: CISXMCRYCTXTCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.42, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.6
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(OC(C)C)c3)c(C)c2)c(C(=O)O)c1
InChIKey: JOZZFAGAOXJPMX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.46, ALogP 5.59, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3Cl)c(C)c2)c(C(=O)O)c1
InChIKey: PLXBQFPFJPXSLH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 352.82, ALogP 5.46, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(C(N)=O)c3)c(C)c2)c(C(=O)O)c1
InChIKey: KSZWWJUAXPOVGG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.4, ALogP 3.91, HBA 4, HBD 3, PSA 105.31, QED 0.64
Compound (SMILES): COc1ccc(F)c(-c2cc(C)c(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIKey: JPHAXEBDDCHOLV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.39, ALogP 4.95, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C(F)(F)F)c1
InChIKey: QQPIDLRKALGERB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.37, ALogP 5.53, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(C(=O)N(C)C)c3)c(C)c2)c(C(=O)O)c1
InChIKey: PJINGPUYDCLIIY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.46, ALogP 4.51, HBA 4, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIKey: HJEZZPHSNDZWMM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 338.79, ALogP 5.15, HBA 3, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(C3CC3)cc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1
InChIKey: PVWLYLAEVRTJCY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.41, ALogP 6.27, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): Cc1cc(Nc2ccc(C3CC3)cc2C(=O)O)cnc1-c1ccccc1
InChIKey: CBPGAIXEMSNWCD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.41, ALogP 5.38, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3C(F)(F)F)c(C)c2)c(C(=O)O)c1
InChIKey: YSICZECVOCCVCI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.37, ALogP 5.83, HBA 3, HBD 2, PSA 62.22, QED 0.59
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(Cl)c3)c(C)c2)c(C(=O)O)c1
InChIKey: MFOQTMYYVDBCFB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.82, ALogP 5.46, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)O)c1
InChIKey: CWXDTACVRMPZIM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.37, ALogP 4.95, HBA 3, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccncc3F)c(C)c2)c(C(=O)O)c1
InChIKey: MLAXITPSWMGQQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.35, ALogP 4.34, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: YFCSESUQHVPNME-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.38, ALogP 6.09, HBA 3, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): COc1cccc(-c2ncc(Nc3ccc(C4CC4)cc3C(=O)O)cc2C(F)(F)F)c1
InChIKey: JBPUVQADNTYKQY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.41, ALogP 6.1, HBA 4, HBD 2, PSA 71.45, QED 0.5
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2Cl)nc1
InChIKey: UGGDDWOKSJBCGJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.21, ALogP 5.5, HBA 3, HBD 2, PSA 62.22, QED 0.65
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1
InChIKey: LWIQBBKLFCFUTO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.83, ALogP 5.72, HBA 3, HBD 2, PSA 62.22, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ccc(-c3ccncc3F)nc2)c(C(=O)O)c1
InChIKey: TXWMKAKIIDBJLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.33, ALogP 4.03, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc(-c3c(F)cccc3F)nc2)c(C(=O)O)c1
InChIKey: DOKINZMPCUUVOE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 340.33, ALogP 4.78, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2Cl)nc1
InChIKey: SIQAMGKXKZACQL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.82, ALogP 5.12, HBA 4, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIKey: BKRVHZFLZSOTCI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.78, ALogP 4.55, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(C(=O)N4CCCC4)c3)c(C)c2)c(C(=O)O)c1
InChIKey: JNQCBLVXVNORGB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.49, ALogP 5.04, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): Cc1ccc(Nc2cnc(-c3cccc(C(=O)NC4CC4)c3)c(C)c2)c(C(=O)O)c1
InChIKey: NZDDUWSODQICAK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.47, ALogP 4.7, HBA 4, HBD 3, PSA 91.32, QED 0.56
Compound (SMILES): O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1
InChIKey: JYWVAROGPXKKLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Inhibition of human DHODH activity assay: DHODH activity and its inhibition were studied using a chromogen reduction assay with DCIP (2,6-dichlorophenol-indophenol). The substrate oxidation (Dihydrooroate, L-DHO), as well as cosubstrate reduction (coenzyme Q, CoQ) is coupled to the chromogen reduction, hence enzymatic activity results in a loss of chromogen absorbance at 600 nm.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.37, ALogP 4.6, HBA 4, HBD 2, PSA 75.11, QED 0.7