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Compound Detail

CHEMBL458810

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Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458810
Phase Preclinical
Structure Type MOL
InChI Key XPFMBALMCILRQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
3.69
ALogP
6
HBA
1
HBD
90.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N7O
MW 453.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 7.49 7.49 32.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 32.36 nM 7.49 Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed i... 18989952

Literature References

PubMed DOI Target Context # Activities
18989952 10.1021/jm800744m Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine