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Compound Detail

CHEMBL2387559

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CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ncc(F)cc1F.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387559
Phase Preclinical
Structure Type MOL
InChI Key JMTUAXYINKFKBA-OJZCOZNFSA-N
Parent Compound CHEMBL3039952
Active Moiety CHEMBL3039952
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

538.0
MW (Da)
3.43
ALogP
6
HBA
3
HBD
111.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38ClF2N5O7
MW 654.11
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 8.77 8.77 1.7 1
Renin
CHEMBL2046264
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 1.7 nM 8.77 Inhibition of human recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L... 23598247
Renin IC50 = 3.3 nM 8.48 Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA 23598247

Literature References

PubMed DOI Target Context # Activities
23598247 10.1016/j.bmc.2013.03.022 Renin 3
23598247 10.1016/j.bmc.2013.03.022 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine