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

CHEMBL180620

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
CCc1ncnc2cc(OC)c(OCC(O)CNC(C)(C)Cc3cc4ccccc4[nH]3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180620
Phase Preclinical
Structure Type MOL
InChI Key BTCFOUOTRLPAFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.03
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.34
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 C26H32N4O3
MW 448.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 70.0 nM 7.16 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