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Compound Detail

CHEMBL2019111

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CCOc1cc(O[C@@H]2CCNC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019111
Phase Preclinical
Structure Type MOL
InChI Key GFFIRXPJEGCULG-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.23
ALogP
7
HBA
2
HBD
89.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N4O3S
MW 440.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.46 7.46 35.0 1

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 = 35.0 nM 7.46 Displacement of [3H]-cAMP from human recombinant PDE7A 22487174

Literature References

PubMed DOI Target Context # Activities
22487174 10.1016/j.bmcl.2012.03.025 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1

Data from ChEMBL 36 via Core Engine