Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005610 7 5-BROMOURACIL
Target name Tax id
Dihydropyrimidine dehydrogenase [NADP(+)] 9913.0
190.984
Chemical Representations
InChI InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
InChI Key LQLQRFGHAALLLE-UHFFFAOYSA-N
SMILES O=c1[nH]cc(Br)c(=O)[nH]1
Molecular Formula C4H3BrN2O2
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP -0.174 Computed by RDKit
Heavy Atom Count 9 Computed by RDKit
Ring Count 1 Computed by RDKit
Hydrogen Bond Acceptor Count 2 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 0 Computed by RDKit
Topological Polar Surface Area 65.720 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
L1210 ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of L1210/0 cells (murine leukemia L1210 cells) CHEMBL1123152
L1210 ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of L1210/BdU cells (deoxythymidine kinase deficient L1210 cells) CHEMBL1123152
Raji ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of Raji/0 cells (human lymphoblast Raji cells) CHEMBL1123152
Raji ID50 > 1000.0 ug ml-1 Cytostatic activity against proliferation of Raji/TK cells (deoxythymidine kinase deficient Raji cells) CHEMBL1123152
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in humans CHEMBL1697731
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in rodents CHEMBL1697731
Hepatotoxicity Hepatotoxicity Literature-mined compound from Fourches et al multi-species drug-induced liver injury (DILI) dataset, effect in non-rodents CHEMBL1697731
No relevant target Retention_time = 7.69 min Retention time of the compound by liquid chromatography CHEMBL3244133
Dihydropyrimidine dehydrogenase [NADP(+)] Kinact = 0.42 /min Inactivation of bovine liver DHPDHase assessed as Kinact in presence of NADPH CHEMBL4616619