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Compound Detail

CHEMBL2387551

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CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)cc1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2387551
Phase Preclinical
Structure Type MOL
InChI Key AZXVXQJMYXCWOU-YGQSSHESSA-N
Parent Compound CHEMBL3039948
Active Moiety CHEMBL3039948
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

519.1
MW (Da)
3.90
ALogP
5
HBA
3
HBD
98.9
PSA (Ų)
0.47
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 C31H40ClFN4O7
MW 635.13
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.67

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 8.14 8.14 7.2 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 recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-L... 23598247
Renin IC50 = 7.2 nM 8.14 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