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Compound Detail

CHEMBL3144406

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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)NCc1cccc(CN=C(N)N)c1.O=[N+]([O-])O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3144406
Phase Preclinical
Structure Type MOL
InChI Key OEIOMJNLDXFOPW-QXEVXZKWSA-N
Parent Compound CHEMBL3302072
Active Moiety CHEMBL3302072
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

833.0
MW (Da)
2.48
ALogP
9
HBA
9
HBD
268.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H65N11O10
MW 896.06
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 8.05
Ki 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 Ki 8.44 8.44 3.6 1
Renin
CHEMBL286
 IC50 8.05 7.885 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin Ki = 3.6 nM 8.44 Compound was tested for inhibition of human kidney renin 3906130
Renin IC50 = 9.0 nM 8.05 Compound was tested for inhibition of human plasma renin 3906130
Renin IC50 = 19.0 nM 7.72 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