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Compound Detail

CHEMBL1783183

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CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(O)(CCCCOC)c2cccc(Cl)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783183
Phase Preclinical
Structure Type MOL
InChI Key LGUUOHMUYOBFQP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

508.1
MW (Da)
5.32
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H46ClN3O3
MW 508.15
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 9.33 9.33 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 0.47 nM 9.33 Inhibition of human renin 21497958

Literature References

PubMed DOI Target Context # Activities
21497958 10.1016/j.ejmech.2011.03.035 Renin 1

Data from ChEMBL 36 via Core Engine