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Compound Detail

CHEMBL345179

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O=C(CCc1ccccc1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345179
Phase Preclinical
Structure Type MOL
InChI Key XLEJEDIZKJRBMJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.73
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O4
MW 438.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.25

Activity Summary

Ki 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 Ki 8.34 8.34 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 4.53 nM 8.34 Inhibitory activity against human Phosphodiesterase 5 14736245

Literature References

PubMed DOI Target Context # Activities
14736245 10.1021/jm020521s cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine