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Compound Detail

CHEMBL189830

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CN(C)CCOc1ccc(/C(=C/c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189830
Phase Preclinical
Structure Type MOL
InChI Key PXOWMFOUQCRAAG-LYBHJNIJSA-N

Known Names

NCI-180973
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

343.5
MW (Da)
5.22
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO
MW 343.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 7200.0 nM 5.14 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