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Compound Detail

CHEMBL46225

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

Basic Information

ChEMBL ID CHEMBL46225
Phase Preclinical
Structure Type MOL
InChI Key AUJQAKJLNYFOHT-NUHJPDEHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
-0.12
ALogP
4
HBA
4
HBD
101.3
PSA (Ų)
0.50
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 C15H21N3O3S
MW 323.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.56

Activity Summary

Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 750.0 nM 6.12 Inhibitory constant against thermolysin. 1588550

Literature References

PubMed DOI Target Context # Activities
1588550 10.1021/jm00088a002 Thermolysin 1

Data from ChEMBL 36 via Core Engine