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Compound Detail

CHEMBL4225177

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CC(C)c1ccc(Cn2c3c(c4cc(F)cc(S(C)(=O)=O)c42)CCCC3CC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4225177
Phase Preclinical
Structure Type MOL
InChI Key YXLRBZVKVMGSDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.25
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28FNO4S
MW 457.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 61.0 nM 7.21 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