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Compound Detail

CHEMBL2048706

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CC[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2048706
Phase Preclinical
Structure Type MOL
InChI Key GBQTYXYCDUOWOE-FNYGBHJLSA-N
Parent Compound CHEMBL2079428
Active Moiety CHEMBL2079428
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

513.1
MW (Da)
3.42
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.42
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 C30H46ClFN4O7
MW 629.17
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.85 8.85 1.4 1
Renin
CHEMBL2046264
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 1.4 nM 8.85 Inhibition of human purified renin 22726934
Renin IC50 = 8.0 nM 8.1 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
22726934 10.1016/j.bmcl.2012.05.092 ADMET 1

Data from ChEMBL 36 via Core Engine