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Compound Detail

CHEMBL4755919

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c1coc(-c2nc3c(NCCc4cccs4)nccc3n2C2CCCC2)c1

Basic Information

ChEMBL ID CHEMBL4755919
Phase Preclinical
Structure Type MOL
InChI Key CBOOOBHWXPGERF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.52
ALogP
6
HBA
1
HBD
55.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4OS
MW 378.50
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
33022582 10.1016/j.ejmech.2020.112854 3',5'-cyclic-AMP phosphodiesterase 4B 1
33022582 10.1016/j.ejmech.2020.112854 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine