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Compound Detail

CHEMBL2048568

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CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048568
Phase Preclinical
Structure Type MOL
InChI Key RFXGUINAWHPWCJ-OFSTUUFMSA-N
Parent Compound CHEMBL2079424
Active Moiety CHEMBL2079424
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
1.09
ALogP
6
HBA
4
HBD
142.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H47N5O8
MW 605.73
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.51 8.51 3.1 1
Renin
CHEMBL2046264
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 3.1 nM 8.51 Inhibition of human purified renin 22726934
Renin IC50 = 49.0 nM 7.31 Inhibition of renin in cynomolgus monkey plasma 22726934

Literature References

PubMed DOI Target Context # Activities
22726934 10.1016/j.bmcl.2012.05.092 Renin 2

Data from ChEMBL 36 via Core Engine