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Compound Detail

CHEMBL5201899

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C=C/C=C/C=C/n1c(=O)c2nn(C(C)=O)c(=O)n2c2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201899
Phase Preclinical
Structure Type MOL
InChI Key QHCHDPZHFMUEPN-HSKKLARCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
2.34
ALogP
7
HBA
0
HBD
78.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN4O3
MW 356.77
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of antigen-induced release of histamine (AIR) from rat peritoneal mas... 34998058

Literature References

PubMed DOI Target Context # Activities
34998058 10.1016/j.ejmech.2021.114085 Unchecked 2

Data from ChEMBL 36 via Core Engine