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Compound Detail

CHEMBL576589

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COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C#N)c(OC(F)F)nc2C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576589
Phase Preclinical
Structure Type MOL
InChI Key IJMQDYTVFNQBFD-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.8
MW (Da)
3.41
ALogP
8
HBA
1
HBD
102.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClF2N5O3
MW 425.82
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 IC50 = 1.4 nM 8.85 Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogen... 19954247

Literature References

PubMed DOI Target Context # Activities
19954247 10.1021/jm900716v Liver microsomes 2
19954247 10.1021/jm900716v Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine