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Compound Detail

CHEMBL433013

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CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433013
Phase Preclinical
Structure Type MOL
InChI Key GKKULMDDWMBPTR-CDWRKOINSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

883.1
MW (Da)
3.10
ALogP
11
HBA
6
HBD
239.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H70N8O10
MW 883.10
Aromatic Rings 2
Heavy Atoms 63
NP-Likeness -0.18

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 5.57 5.57 2700.0 1
Renin-1
CHEMBL2615
 IC50 5.44 5.44 3600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 2700.0 nM 5.57 Inhibitory activity against human renin 3276890
Renin-1 IC50 = 3600.0 nM 5.44 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
3276890 10.1021/jm00397a003 Bos taurus 1

Data from ChEMBL 36 via Core Engine