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Compound Detail

CHEMBL3343245

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COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N2CCCc3ccccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343245
Phase Preclinical
Structure Type MOL
InChI Key KNZRGDMEJAEMIQ-NEKDWFFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
5.02
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.51
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 C28H29NO4
MW 443.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.32

Activity Summary

Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 10000.0 nM 5.0 Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 ... 25267004

Literature References

PubMed DOI Target Context # Activities
25267004 10.1016/j.bmc.2014.08.034 Orexin receptor type 2 1
25267004 10.1016/j.bmc.2014.08.034 Orexin/Hypocretin receptor type 1 1

Data from ChEMBL 36 via Core Engine