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Compound Detail

CHEMBL3354165

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CCn1c(NC2CCCC2)nc2cc(C(=O)Nc3ccc(N4CCC(O)CC4)nc3)sc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354165
Phase Preclinical
Structure Type MOL
InChI Key LODICLHCHFLBBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.44
ALogP
9
HBA
3
HBD
112.4
PSA (Ų)
0.49
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 C24H30N6O3S
MW 482.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.88

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A
CHEMBL3012
 IC50 5.58 5.58 2600.0 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 = 2600.0 nM 5.58 Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [... 25383422

Literature References

PubMed DOI Target Context # Activities
25383422 10.1021/jm5008215 High affinity 3',5'-cyclic-AMP phosphodiesterase 7A 1
25383422 10.1021/jm5008215 3',5'-cyclic-AMP phosphodiesterase 4B 1

Data from ChEMBL 36 via Core Engine