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Compound Detail

CHEMBL331104

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CC(=O)n1nc2c(=O)n(C(C)=O)c3ccccc3n2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331104
Phase Preclinical
Structure Type MOL
InChI Key XWROKRHZUVTQBW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.2
MW (Da)
0.13
ALogP
8
HBA
0
HBD
95.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N4O4
MW 286.25
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 10000.0 nM 5.0 Concentration required to inhibit Antigen-induced release of Histamine from rat ... 2579236

Literature References

PubMed DOI Target Context # Activities
2579236 10.1021/jm00381a016 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine