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Compound Detail

CHEMBL4228100

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CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(C#N)cc4)c12)C(CC(=O)O)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228100
Phase Preclinical
Structure Type MOL
InChI Key AWOZSMUHGFPMMA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.00
ALogP
5
HBA
1
HBD
100.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21FN2O4S
MW 440.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 5.55 5.55 2801.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 2801.0 nM 5.55 Inhibition of PDE2 (unknown origin) 29534798

Literature References

PubMed DOI Target Context # Activities
29534798 10.1016/j.bmcl.2018.01.039 cGMP-dependent 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine