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Compound Detail

CHEMBL2048579

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CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)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 CHEMBL2048579
Phase Preclinical
Structure Type MOL
InChI Key WSEBZRDDOUOXOY-NRYBFVPUSA-N
Parent Compound CHEMBL2078714
Active Moiety CHEMBL2078714
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

542.1
MW (Da)
1.88
ALogP
6
HBA
4
HBD
142.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H45ClFN5O8
MW 658.17
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.68 8.68 2.1 1
Renin
CHEMBL2046264
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 2.1 nM 8.68 Inhibition of human purified renin 22726934
Renin IC50 = 7.0 nM 8.15 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