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

CHEMBL178100

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)COc1c(C#N)ccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178100
Phase Preclinical
Structure Type MOL
InChI Key KBOKULAHCNTYLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.54
ALogP
4
HBA
3
HBD
81.1
PSA (Ų)
0.40
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 C26H27N3O2
MW 413.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 50.0 nM 7.3 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