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Compound Detail

CHEMBL325759

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COC(=O)c1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325759
Phase Preclinical
Structure Type MOL
InChI Key VJLINFRULBCDQM-UXHICEINSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.42
ALogP
6
HBA
1
HBD
84.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O4
MW 376.41
Aromatic Rings 3
Heavy Atoms 28

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 500.0 nM 6.3 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676

Literature References

PubMed DOI Target Context # Activities
7650676 10.1021/jm00017a007 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine