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Compound Detail

CHEMBL427152

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O=C1Nc2c(Cl)ccc(Cl)c2C2(CCCCC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427152
Phase Preclinical
Structure Type MOL
InChI Key MFESEDFKTIAUHD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.2
MW (Da)
4.29
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14Cl2N2O
MW 285.17
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 8.0 8.0 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 10.0 nM 8.0 Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 ... 15324876
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A IC50 = 10.0 nM 8.0 Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells 15324877

Literature References

PubMed DOI Target Context # Activities
15324876 10.1016/j.bmcl.2004.07.011 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
15324877 10.1016/j.bmcl.2004.07.010 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine