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Compound Detail

CHEMBL3272814

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CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3272814
Phase Preclinical
Structure Type MOL
InChI Key XHEQYCAJRDEKSE-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.51
ALogP
8
HBA
0
HBD
105.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O4
MW 357.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.39 4.305 41000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41000.0 nM 4.39 Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses... 177782
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses... 177782

Literature References

PubMed DOI Target Context # Activities
177782 10.1021/jm00226a010 Unchecked 3

Data from ChEMBL 36 via Core Engine