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Compound Detail

CHEMBL1078645

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CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078645
Phase Preclinical
Structure Type MOL
InChI Key XUMOSFCGTFGSIQ-HOCLYGCPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
0.75
ALogP
4
HBA
5
HBD
117.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N4O3S
MW 376.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.30

Activity Summary

Ki 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 Ki 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase Ki = 4100.0 nM 5.39 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