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Compound Detail

CHEMBL41913

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

Basic Information

ChEMBL ID CHEMBL41913
Phase Preclinical
Structure Type MOL
InChI Key WPUXZWKBJRFUJC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.10
ALogP
6
HBA
4
HBD
151.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33N2O8P
MW 472.48
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.06

Activity Summary

Ki 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 Ki 5.05 5.05 8912.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin Ki = 8912.51 nM 5.05 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