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Compound Detail

CHEMBL3361134

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O=C(CN(CC(=O)NCCCN1CCN(c2ccccc2)CC1)Cc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3361134
Phase Preclinical
Structure Type MOL
InChI Key IUROXCIRBMMVMK-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
1.32
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N5O3
MW 439.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.49

Activity Summary

IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 IC50 5.55 5.36 2800.0 2
Unchecked
CHEMBL612545
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase IC50 = 2800.0 nM 5.55 Inhibition of Pseudomonas aeruginosa pseudolysin using Mca-Arg-Pro-Pro-Gly-Phe-S... 25462250
Elastase IC50 = 6700.0 nM 5.17 Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit... 25462250
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Bacillus thermoproteolyticus thermolysin using Mca-Arg-Pro-Pro-Gly... 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