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Compound Detail

CHEMBL1779980

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Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)CCS2(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1779980
Phase Preclinical
Structure Type MOL
InChI Key ZXYMRZJJTFYWLQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
2.27
ALogP
7
HBA
1
HBD
105.4
PSA (Ų)
0.61
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 C23H26N4O4S
MW 454.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B
CHEMBL4408
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B IC50 = 2400.0 nM 5.62 Inhibition of PDE8B 21459572

Literature References

PubMed DOI Target Context # Activities
21459572 10.1016/j.bmcl.2011.03.022 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B 1

Data from ChEMBL 36 via Core Engine