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Compound Detail

CHEMBL2385560

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O=C(O)CC1CCN(c2nc(-c3ccccc3)nc3c2CS(=O)(=O)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385560
Phase Preclinical
Structure Type MOL
InChI Key KENBVRJGZPLQEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
2.26
ALogP
6
HBA
1
HBD
100.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O4S
MW 387.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 190.0 nM 6.72 Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as sub... 23602400

Literature References

PubMed DOI Target Context # Activities
23602400 10.1016/j.bmcl.2013.03.104 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine