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Compound Detail

CHEMBL336921

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O=C(c1ccc(-c2ccccc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336921
Phase Preclinical
Structure Type MOL
InChI Key GKNAJAOZNBXBGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
5.67
ALogP
6
HBA
1
HBD
85.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H20N2O5
MW 476.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 Ki 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 2.09 nM 8.68 Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated 12540243

Literature References

PubMed DOI Target Context # Activities
12540243 10.1021/jm0202573 cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine