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Compound Detail

CHEMBL524093

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COc1cc2c(cc1OC)C(Cc1ccccc1)N(CC(=O)NC1CCc3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524093
Phase Preclinical
Structure Type MOL
InChI Key AOHGDIAKNFOWEK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.65
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O3
MW 456.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.24

Activity Summary

IC50 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.35 5.35 4464.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 4464.0 nM 5.35 Inhibition of OX1 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