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Compound Detail

CHEMBL433370

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

Basic Information

ChEMBL ID CHEMBL433370
Phase Preclinical
Structure Type MOL
InChI Key UMEIUZIFBXYSRW-OEPOVDHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
2.04
ALogP
6
HBA
5
HBD
153.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H50N4O6
MW 526.72
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 0.14

Activity Summary

Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 Ki 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 3.0 nM 8.52 Inhibition of porcine pepsin 3882966
Unchecked Ki = 7600.0 nM 5.12 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