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Compound Detail

CHEMBL489289

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COc1cccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489289
Phase Preclinical
Structure Type MOL
InChI Key MBXBOQPTUMHFIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
4.17
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O4
MW 460.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.37 5.37 4274.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 4274.0 nM 5.37 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