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Compound Detail

CHEMBL431689

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O=C(NCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431689
Phase Preclinical
Structure Type MOL
InChI Key LUCLZGSSCVDAGU-IHLOFXLRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.31
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.32
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 C31H32N2O3
MW 480.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 2600.0 nM 5.58 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