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Compound Detail

CHEMBL283683

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c1ccc(COCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1

Basic Information

ChEMBL ID CHEMBL283683
Phase Preclinical
Structure Type MOL
InChI Key GJILJTBTLYHBPL-JSOSNVBQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
6.10
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO3
MW 467.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 53.0 nM 7.28 In vitro inhibitory activity against purified recombinant human renin 10360744

Literature References

PubMed DOI Target Context # Activities
10360744 10.1016/s0960-894x(99)00195-x Renin 1

Data from ChEMBL 36 via Core Engine