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Compound Detail

CHEMBL432824

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

Basic Information

ChEMBL ID CHEMBL432824
Phase Preclinical
Structure Type MOL
InChI Key SMVMSLPPAGGLDL-NDCZGEOTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

485.7
MW (Da)
2.16
ALogP
6
HBA
4
HBD
133.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H47N3O6
MW 485.67
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 0.32

Activity Summary

Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 10.0 nM 8.0 Inhibition of porcine pepsin 3882966
Unchecked Ki = 47.0 nM 7.33 Compound was evaluated for the ability to inhibit penicillopepsin. 3882966

Literature References

PubMed DOI Target Context # Activities
3882966 10.1021/jm00381a001 Pepsin A 1
3882966 10.1021/jm00381a001 Unchecked 1

Data from ChEMBL 36 via Core Engine