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Compound Detail

CHEMBL112794

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

Basic Information

ChEMBL ID CHEMBL112794
Phase Preclinical
Structure Type MOL
InChI Key DPHXBGPVOJTSQU-BLAYRMRBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
1.98
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.38
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 C21H41N3O4
MW 399.58
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.18

Activity Summary

Ki 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 350.0 nM 6.46 Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gl... 6767029

Literature References

PubMed DOI Target Context # Activities
6767029 10.1021/jm00175a006 Pepsin A 1
6767029 10.1021/jm00175a006 Renin 1

Data from ChEMBL 36 via Core Engine