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Compound Detail

CHEMBL418606

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418606
Phase Preclinical
Structure Type MOL
InChI Key IBOXOGVHBFUSFH-PMACEKPBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.14
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.56
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 C23H28N2O5
MW 412.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.11 9.11 0.8 1
Cathepsin B
CHEMBL4072
 IC50 7.75 7.75 17.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.78 nM 9.11 Compound was tested for its inhibitory activity against cathepsin L -
Cathepsin B IC50 = 17.7 nM 7.75 Compound was tested for its inhibitory activity against cathepsin B -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00236-M Cathepsin B 2
- 10.1016/0960-894X(95)00236-M Unchecked 1
- 10.1016/0960-894X(95)00236-M Chymotrypsinogen A 1

Data from ChEMBL 36 via Core Engine