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Compound Detail

CHEMBL1078727

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

Basic Information

ChEMBL ID CHEMBL1078727
Phase Preclinical
Structure Type MOL
InChI Key WXPFEUZSXYUAAH-KBPBESRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
-0.31
ALogP
6
HBA
5
HBD
138.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23N3O5S
MW 381.45
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.28

Activity Summary

Ki 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 Ki 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase Ki = 27000.0 nM 4.57 Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH ... 19773163

Literature References

PubMed DOI Target Context # Activities
19773163 10.1016/j.bmcl.2009.08.099 Elastase 1

Data from ChEMBL 36 via Core Engine