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Compound Detail

CHEMBL440654

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c1ccc(COCCCOCc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440654
Phase Preclinical
Structure Type MOL
InChI Key DTKHBDWLVRZIQF-SAIUNTKASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
6.63
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37NO3
MW 495.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 740.0 nM 6.13 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