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Compound Detail

CHEMBL436544

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CC(C)CC(CP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436544
Phase Preclinical
Structure Type MOL
InChI Key MUHJKRRZVJSPQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
3.62
ALogP
5
HBA
4
HBD
142.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N2O7P
MW 504.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.09

Activity Summary

Ki 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 7.18 7.18 66.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 66.07 nM 7.18 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