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Compound Detail

CHEMBL362264

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COC(=O)c1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1

Basic Information

ChEMBL ID CHEMBL362264
Phase Preclinical
Structure Type MOL
InChI Key JSJGEFGEFQKFQY-ZCXUNETKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.17
ALogP
6
HBA
0
HBD
56.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O2S
MW 331.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
IC50 6.64 6.64 230.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
IC50 4.02 4.02 95500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
15324874 10.1016/j.bmcl.2004.07.008 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
15324874 10.1016/j.bmcl.2004.07.008 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine