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Compound Detail

CHEMBL2019107

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COc1cc(N2CC(O)C2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019107
Phase Preclinical
Structure Type MOL
InChI Key JTOJMHIYOQNAOT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.28
ALogP
7
HBA
2
HBD
91.3
PSA (Ų)
0.68
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 C21H24N4O3S
MW 412.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.75 7.75 18.0 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 = 18.0 nM 7.75 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