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Compound Detail

CHEMBL328965

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CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328965
Phase Preclinical
Structure Type MOL
InChI Key SIGGSNKWBGJQQB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

814.1
MW (Da)
8.88
ALogP
5
HBA
5
HBD
136.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H67N5O4
MW 814.13
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 6.77
Ki 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 Ki 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 170.0 nM 6.77 Inhibitory concentration of compound against renin human plasma 8254610
Unchecked Ki = 240.0 nM 6.62 Binding affinity of compound against endothiapepsin 8254610

Literature References

PubMed DOI Target Context # Activities
8254610 10.1021/jm00076a008 Renin 1
8254610 10.1021/jm00076a008 Unchecked 1
12061879 10.1021/jm0105833 Unchecked 1

Data from ChEMBL 36 via Core Engine