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Compound Detail

CHEMBL3144405

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CC(C)C[C@H](NC(=O)C[C@H](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(=O)NC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144405
Phase Preclinical
Structure Type MOL
InChI Key HSZKRMBOKKRAQJ-HECCNADXSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

845.1
MW (Da)
4.17
ALogP
9
HBA
7
HBD
206.9
PSA (Ų)
0.08
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 C46H68N8O7
MW 845.10
Aromatic Rings 3
Heavy Atoms 61
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 7.6
Ki 1 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 10.19 10.19 0.1 1
Renin
CHEMBL286
 IC50 7.6 7.085 25.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 0.064 nM 10.19 Compound was tested for inhibition of human kidney renin 3906130
Renin IC50 = 25.0 nM 7.6 Compound was tested for inhibition of human plasma renin 3906130
Renin IC50 = 269.0 nM 6.57 Compound was tested for inhibition of hog kidney renin 3906130

Literature References

PubMed DOI Target Context # Activities
3906130 10.1021/jm00150a001 Renin 3

Data from ChEMBL 36 via Core Engine