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Compound Detail

CHEMBL269303

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CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCN2CCCC2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269303
Phase Preclinical
Structure Type MOL
InChI Key VGVQYQRJRNGUNU-MVJHLKBCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

579.6
MW (Da)
8.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38INO
MW 579.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 1
CHEMBL2095150
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 1 IC50 = 500.0 nM 6.3 Inhibitory activity against calmodulin-dependent Phosphodiesterase was reported. 8632423

Literature References

PubMed DOI Target Context # Activities
8632423 10.1021/jm9505472 Phosphodiesterase 1 2
8632423 10.1021/jm9505472 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine