Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL120764

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)CCC(=O)NC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)N(C)C(=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 CHEMBL120764
Phase Preclinical
Structure Type MOL
InChI Key PNRVXOAJKBQGEC-LUTDTAAUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

639.9
MW (Da)
2.52
ALogP
7
HBA
5
HBD
174.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H61N5O7
MW 639.88
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness -0.03

Activity Summary

Ki 3 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 8.82 7.37 1.5 2
Unchecked
CHEMBL612545
 Ki 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 1.5 nM 8.82 Inhibition of porcine pepsin 3882966
Unchecked Ki = 80.0 nM 7.1 Compound was evaluated for the ability to inhibit penicillopepsin. 3882966
Pepsin A Ki = 1200.0 nM 5.92 Inhibition of porcine pepsin 3882966

Literature References

PubMed DOI Target Context # Activities
3882966 10.1021/jm00381a001 Pepsin A 2
3882966 10.1021/jm00381a001 Unchecked 2

Data from ChEMBL 36 via Core Engine