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Compound Detail

CHEMBL1078201

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

Basic Information

ChEMBL ID CHEMBL1078201
Phase Preclinical
Structure Type MOL
InChI Key ODGALRNEGBSCJU-ONGXEEELSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
-0.84
ALogP
5
HBA
5
HBD
127.3
PSA (Ų)
0.27
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 C13H26N4O3S
MW 318.44
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.04

Activity Summary

Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Elastase
CHEMBL1075146
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Elastase Ki = 22000.0 nM 4.66 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