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Compound Detail

CHEMBL419531

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CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419531
Phase Preclinical
Structure Type MOL
InChI Key MVKIAKQYOLSMAX-ZUASMSMSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

925.1
MW (Da)
1.19
ALogP
11
HBA
8
HBD
279.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H64N10O9
MW 925.10
Aromatic Rings 4
Heavy Atoms 67
NP-Likeness -0.02

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 10.0 10.0 0.1 1
Renin
CHEMBL2322
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 0.1 nM 10.0 In vitro inhibitory activity against human plasma renin 3275777
Renin IC50 = 120.0 nM 6.92 In vitro inhibitory activity towards porcine kidney renin 3275777

Literature References

PubMed DOI Target Context # Activities
3275777 10.1021/jm00396a006 Renin 2

Data from ChEMBL 36 via Core Engine