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Compound Detail

CHEMBL188797

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CCN(CC)CCOC(=O)Cc1cccc2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188797
Phase Preclinical
Structure Type MOL
InChI Key ZMLZQKCBYPEYMG-UHFFFAOYSA-N

Known Names

NCI-293015
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

379.5
MW (Da)
3.89
ALogP
5
HBA
0
HBD
59.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO4
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 8700.0 nM 5.06 Inhibitory concentration against cytochrome P450 2D6 15481972

Literature References

PubMed DOI Target Context # Activities
15481972 10.1021/jm049934e Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine