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Compound Detail

CHEMBL40208

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CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40208
Phase Preclinical
Structure Type MOL
InChI Key MLMDXZWBKZKHCA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
2.39
ALogP
5
HBA
4
HBD
142.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N2O7P
MW 428.42
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.01

Activity Summary

Ki 1 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 7.73 7.73 18.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 18.62 nM 7.73 pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki ... 11931613

Literature References

PubMed DOI Target Context # Activities
11931613 10.1021/jm011039x Thermolysin 1

Data from ChEMBL 36 via Core Engine