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Compound Detail

CHEMBL524139

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COc1cc2c(cc1OC)C(Cc1ccc3c(c1)OCO3)N(CC(=O)NC1CCc3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524139
Phase Preclinical
Structure Type MOL
InChI Key PSMVBRYVVNJIGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.38
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N2O5
MW 500.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.84 5.84 1460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 1460.0 nM 5.84 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