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Compound Detail

CHEMBL123846

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CCCc1c(OCCCOc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123846
Phase Preclinical
Structure Type MOL
InChI Key JHAGRZFIEACDNG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
5.15
ALogP
7
HBA
2
HBD
123.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O8
MW 482.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 1500.0 nM 5.82 Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from p... 8254606

Literature References

PubMed DOI Target Context # Activities
8254606 10.1021/jm00076a003 cGMP-specific 3',5'-cyclic phosphodiesterase 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine