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Compound Detail

CHEMBL131541

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Oc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)CCO4)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131541
Phase Preclinical
Structure Type MOL
InChI Key ADBNJRUMOMUCOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
5.15
ALogP
7
HBA
2
HBD
91.6
PSA (Ų)
0.37
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 C29H22N4O3
MW 474.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.24

Activity Summary

Ki 1 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 Ki 8.76 8.76 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase Ki = 1.75 nM 8.76 Phosphodiesterase 5 activity of human corpus cavernosum 12213052

Literature References

PubMed DOI Target Context # Activities
12213052 10.1021/jm025545d cGMP-specific 3',5'-cyclic phosphodiesterase 1

Data from ChEMBL 36 via Core Engine