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Compound Detail

CHEMBL521579

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COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NCc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521579
Phase Preclinical
Structure Type MOL
InChI Key QONDXCRQUGCFSH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.89
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.53
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 C28H30N2O5
MW 474.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.02 5.02 9475.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 9475.0 nM 5.02 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