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Compound Detail

CHEMBL325866

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CCOC(=O)CCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325866
Phase Preclinical
Structure Type MOL
InChI Key RVTCYOQJWZFSRD-FCHUYYIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.59
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O4
MW 394.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.12

Activity Summary

IC50 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 54000.0 nM 4.27 Vasorelaxant potency determined by measurement of IC50 value for relaxation of r... 9016325

Literature References

PubMed DOI Target Context # Activities
9016325 10.1021/jm9605905 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine