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Compound Detail

CHEMBL321937

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CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321937
Phase Preclinical
Structure Type BOTH
InChI Key DACRXUMALCQYAS-JHNSYDJNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

879.1
MW (Da)
2.40
ALogP
11
HBA
8
HBD
267.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H66N10O9
MW 879.07
Aromatic Rings 3
Heavy Atoms 63
NP-Likeness -0.13

Activity Summary

IC50 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 6.55 6.55 280.0 1
Renin-1
CHEMBL2615
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 280.0 nM 6.55 Inhibitory activity against human renin 3276890
Renin-1 IC50 = 6500.0 nM 5.19 Inhibitory activity against mouse renin 3276890

Literature References

PubMed DOI Target Context # Activities
3276890 10.1021/jm00397a003 Pepsin A 2
3276890 10.1021/jm00397a003 Cathepsin D 2
3276890 10.1021/jm00397a003 Renin 1
3276890 10.1021/jm00397a003 Renin-1 1

Data from ChEMBL 36 via Core Engine