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Compound Detail

CHEMBL4467125

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CCCOc1ccc(NC(=O)CCCNC(C)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467125
Phase Preclinical
Structure Type MOL
InChI Key JJKIALUMVOGKAK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.21
ALogP
5
HBA
3
HBD
113.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O4
MW 428.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 9.04 9.04 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 0.92 nM 9.04 Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infect... 31021628

Literature References

PubMed DOI Target Context # Activities
31021628 10.1021/acs.jmedchem.9b00123 cGMP-specific 3',5'-cyclic phosphodiesterase 1
31021628 10.1021/acs.jmedchem.9b00123 Unchecked 1

Data from ChEMBL 36 via Core Engine