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Compound Detail

CHEMBL25436

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CC(=O)n1nc(-c2nc3ccccc3n2C)oc1=O

Basic Information

ChEMBL ID CHEMBL25436
Phase Preclinical
Structure Type MOL
InChI Key UHCVMQXYZAQXEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
1.05
ALogP
7
HBA
0
HBD
82.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N4O3
MW 258.24
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 500.0 nM 6.3 Concentration required to inhibit antigen-induced release of histamine (AIR) by ... 6198518

Literature References

PubMed DOI Target Context # Activities
6198518 10.1021/jm00368a004 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine