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Compound Detail

CHEMBL2385751

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O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385751
Phase Preclinical
Structure Type MOL
InChI Key WWLNSUCLBXSBOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.84
ALogP
6
HBA
2
HBD
109.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O4S
MW 395.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 280.0 nM 6.55 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 NON-PROTEIN TARGET 1
23602400 10.1016/j.bmcl.2013.03.104 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine