Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL440203

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(O)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440203
Phase Preclinical
Structure Type MOL
InChI Key AMMJVFKSVGGOPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.10
ALogP
5
HBA
4
HBD
101.3
PSA (Ų)
0.48
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 C22H25N3O3
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 310.0 nM 6.51 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