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Compound Detail

CHEMBL5632556

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CCc1nc(C(F)(F)F)cnc1N[C@@H]1CCC[C@H]1NC(=O)c1ncccc1-n1nccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632556
Phase Preclinical
Structure Type MOL
InChI Key UFGCLPDMIZHEED-ZIAGYGMSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
2.80
ALogP
8
HBA
2
HBD
110.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F3N8O
MW 446.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.91 5.91 1230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 1230.0 nM 5.91 Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as ... 38295907

Literature References

PubMed DOI Target Context # Activities
38295907 10.1016/j.bmcl.2024.129629 Orexin/Hypocretin receptor type 1 1
38295907 10.1016/j.bmcl.2024.129629 Orexin receptor type 2 1

Data from ChEMBL 36 via Core Engine