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Compound Detail

CHEMBL3290861

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Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCNC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290861
Phase Preclinical
Structure Type MOL
InChI Key VSNFXRZACKESMO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
1.88
ALogP
6
HBA
1
HBD
82.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20ClN3O4
MW 353.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.03

Activity Summary

EC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.46 5.17 3450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 3450.0 nM 5.46 Vasorelaxant activity in Wistar rat endothelium-intact thoracic aortic rings ass... 24929291
Aorta EC50 = 13300.0 nM 4.88 Vasorelaxant activity in Wistar rat endothelium-denuded thoracic aortic rings as... 24929291

Literature References

PubMed DOI Target Context # Activities
24929291 10.1016/j.ejmech.2014.05.052 Aorta 2
24929291 10.1016/j.ejmech.2014.05.052 ADMET 2

Data from ChEMBL 36 via Core Engine