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Compound Detail

CHEMBL127208

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CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1ccccc1)NS(=O)(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127208
Phase Preclinical
Structure Type MOL
InChI Key GBPRCFWBWHGSJH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

700.0
MW (Da)
1.60
ALogP
7
HBA
7
HBD
181.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H57N7O6S2
MW 699.98
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 7.6
Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Renin
CHEMBL286
 IC50 7.6 7.6 25.0 1
Unchecked
CHEMBL612545
 Ki 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Renin IC50 = 25.0 nM 7.6 Inhibitory concentration of compound against renin human plasma 8254610
Unchecked Ki = 69.0 nM 7.16 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

Data from ChEMBL 36 via Core Engine