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Compound Detail

CHEMBL3797551

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COc1nc(C)c(Nc2nc(Cl)cn([C@H](COC(=O)c3ccncc3)C3CC3)c2=O)cc1C

Basic Information

ChEMBL ID CHEMBL3797551
Phase Preclinical
Structure Type MOL
InChI Key YDXRCRBTRSZPFK-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
3.86
ALogP
9
HBA
1
HBD
108.2
PSA (Ų)
0.50
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 C23H24ClN5O4
MW 469.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL4649
IC50 8.31 8.31 4.9 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