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Compound Detail

CHEMBL361296

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CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361296
Phase Preclinical
Structure Type MOL
InChI Key XYGOXKHGDAYKQY-UHFFFAOYSA-N
Parent Compound CHEMBL1184638
Active Moiety CHEMBL1184638
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
5.23
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.71
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 C25H33F3N4O3
MW 494.56
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 49.0 nM 7.31 Inhibition of [125I]ovine-CRF binding to corticotropin releasing factor receptor... 15509177

Literature References

PubMed DOI Target Context # Activities
15509177 10.1021/jm049737f Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine