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Compound Detail

CHEMBL322823

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

Basic Information

ChEMBL ID CHEMBL322823
Phase Preclinical
Structure Type MOL
InChI Key AKRUNYGNLDPBSW-XJBBECLMSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

657.9
MW (Da)
0.98
ALogP
8
HBA
8
HBD
206.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H63N5O8
MW 657.89
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 0.31

Activity Summary

IC50 1 meas. best 6.5
Ki 1 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pepsin A
CHEMBL2714
 Ki 10.34 10.34 0.0 1
Renin
CHEMBL286
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pepsin A Ki = 0.0457 nM 10.34 Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gl... 6767029
Renin IC50 = 320.0 nM 6.5 Inhibition of renin was measured using hog kidney renin and the radiolabeled syn... 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