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Compound Detail

CHEMBL4754924

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NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754924
Phase Preclinical
Structure Type MOL
InChI Key GKYCDQSOZGHODB-IRXDYDNUSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
0.56
ALogP
5
HBA
5
HBD
121.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O4S
MW 401.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

Ki 2 meas. best 7.39
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 Ki 7.39 7.39 41.0 1
Unchecked
CHEMBL612545
 Ki 7.39 7.39 41.0 1
Elastase
CHEMBL1075146
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 41.0 nM 7.39 Inhibition of Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benz... 33603968
Elastase Ki = 41.0 nM 7.39 Inhibition of Pseudomonas aeruginosa LasB elastase using aminobenzoyl-Ala-Gly-Le... 26804741
Elastase IC50 = 6000.0 nM 5.22 Inhibition of Pseudomonas aeruginosa LasB elastase 26804741

Literature References

PubMed DOI Target Context # Activities
26804741 10.1021/acs.jmedchem.5b01698 Elastase 2
33603968 10.1021/acsmedchemlett.0c00554 Unchecked 1

Data from ChEMBL 36 via Core Engine