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Compound Detail

CHEMBL1085931

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Cc1nc(C(F)(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085931
Phase Preclinical
Structure Type MOL
InChI Key OVKZZLHKBZVHBQ-SECBINFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
4.33
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClF3N4O
MW 372.78
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 720.0 nM 6.14 Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex hom... 20176478

Literature References

PubMed DOI Target Context # Activities
20176478 10.1016/j.bmcl.2010.01.129 Liver microsomes 2
20176478 10.1016/j.bmcl.2010.01.129 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine