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Compound Detail

CHEMBL5425366

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COc1ccc(C(=O)N2CC3(CN(C(=O)/C=C/c4ccc(Br)cc4)C3)C2)cn1

Basic Information

ChEMBL ID CHEMBL5425366
Phase Preclinical
Structure Type MOL
InChI Key SSCCLXQURGWZAX-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
2.85
ALogP
4
HBA
0
HBD
62.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN3O3
MW 442.31
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 183
CHEMBL3259470
IC50 6.91 6.91 122.8 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
38047891 10.1021/acs.jmedchem.3c01364 G-protein coupled receptor 183 1

Data from ChEMBL 36 via Core Engine