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Compound Detail

CHEMBL4227300

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O=C(O)CC1CCCc2c1n(Cc1ccc(C(F)(F)F)cc1)c1c(C(F)(F)F)cc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227300
Phase Preclinical
Structure Type MOL
InChI Key XXVZVTOALZJPQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.4
MW (Da)
6.76
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F7NO2
MW 473.39
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 6.63 6.63 233.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 233.0 nM 6.63 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