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Compound Detail

CHEMBL31479

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COc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31479
Phase Preclinical
Structure Type MOL
InChI Key BIPGSFPDFZLUIK-MOPGFXCFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.8
MW (Da)
4.01
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClNO2
MW 331.84
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1
Renin
CHEMBL286
 IC50 4.6 4.59 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Competitive inhibition of pig pepsin at pH 5 20731374
Renin IC50 = 25000.0 nM 4.6 Inhibition of human recombinant renin in buffer 20731374
Renin IC50 = 26000.0 nM 4.58 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
20731374 10.1021/jm901885s Renin 1
20731374 10.1021/jm901885s Unchecked 1

Data from ChEMBL 36 via Core Engine