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Compound Detail

CHEMBL3144404

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CC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144404
Phase Preclinical
Structure Type MOL
InChI Key GBNUYVVEBXLPPJ-MQDBWYGVSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

758.0
MW (Da)
5.45
ALogP
7
HBA
6
HBD
157.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H63N5O6
MW 758.02
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness -0.06

Activity Summary

IC50 2 meas. best 6.07
Ki 1 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 10.59 10.59 0.0 1
Renin
CHEMBL286
 IC50 6.07 6.035 858.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 0.026 nM 10.59 Compound was tested for inhibition of human kidney renin 3906130
Renin IC50 = 858.0 nM 6.07 Compound was tested for inhibition of hog kidney renin 3906130
Renin IC50 = 1000.0 nM 6.0 Compound was tested for inhibition of human plasma renin 3906130

Literature References

PubMed DOI Target Context # Activities
3906130 10.1021/jm00150a001 Renin 4

Data from ChEMBL 36 via Core Engine