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Compound Detail

CHEMBL3361129

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O=C(O)CN(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3361129
Phase Preclinical
Structure Type MOL
InChI Key UWPIDTMYKGDVLF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.2
MW (Da)
-0.01
ALogP
6
HBA
3
HBD
133.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13N3O6
MW 283.24
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase IC50 = 20000.0 nM 4.7 Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit... 25462250

Literature References

PubMed DOI Target Context # Activities
25462250 10.1016/j.ejmech.2014.10.009 Elastase 2
25462250 10.1016/j.ejmech.2014.10.009 Unchecked 1

Data from ChEMBL 36 via Core Engine