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Compound Detail

CHEMBL367605

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C=CCN(CC(O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367605
Phase Preclinical
Structure Type MOL
InChI Key ZQQCUFPDWVXBTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.29
ALogP
4
HBA
2
HBD
72.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O2
MW 403.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 40.0 nM 7.4 Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after... 15993593

Literature References

PubMed DOI Target Context # Activities
15993593 10.1016/j.bmcl.2005.06.007 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine