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Compound Detail

CHEMBL1090738

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COc1nc(C)nc(C#N)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090738
Phase Preclinical
Structure Type MOL
InChI Key UJRRAIHHCRZSND-MRVPVSSYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
2.59
ALogP
8
HBA
1
HBD
105.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN6O2
MW 360.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 140.0 nM 6.85 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