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Compound Detail

CHEMBL3797830

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COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccccn3)C3CC3)c2=O)cc1C

Basic Information

ChEMBL ID CHEMBL3797830
Phase Preclinical
Structure Type MOL
InChI Key ZGUNQCSHYSFNJO-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.09
ALogP
8
HBA
1
HBD
91.2
PSA (Ų)
0.56
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 C22H24ClN5O3
MW 441.92
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
27020524 10.1016/j.bmcl.2016.03.067 Corticotropin-releasing factor receptor 1 1

Data from ChEMBL 36 via Core Engine