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Compound Detail

CHEMBL2019123

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CNC(=O)Nc1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019123
Phase Preclinical
Structure Type MOL
InChI Key CTKAPFKIWCNTHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.85
ALogP
6
HBA
3
HBD
109.0
PSA (Ų)
0.60
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 C20H23N5O3S
MW 413.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 7.77 7.77 17.0 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 = 17.0 nM 7.77 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