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

CHEMBL493016

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
COCCNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493016
Phase Preclinical
Structure Type MOL
InChI Key YHEFEVGAPWSNHS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

524.7
MW (Da)
5.50
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H36N2O4
MW 524.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 8.1 8.1 8.0 1
Orexin receptor type 2
CHEMBL4792
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 8.0 nM 8.1 Inhibition of OX1 receptor 19199652
Orexin receptor type 2 IC50 = 109.0 nM 6.96 Inhibition of OX2 receptor 19199652

Literature References

PubMed DOI Target Context # Activities
19199652 10.1021/jm801296d Orexin/Hypocretin receptor type 1 1
19199652 10.1021/jm801296d Orexin receptor type 2 1

Data from ChEMBL 36 via Core Engine