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Compound Detail

CHEMBL6718

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

Basic Information

ChEMBL ID CHEMBL6718
Phase Preclinical
Structure Type MOL
InChI Key XKHNGFDZRPJTCY-MVJHLKBCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

581.6
MW (Da)
8.94
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40INO
MW 581.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphodiesterase 1
CHEMBL2095150
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphodiesterase 1 IC50 = 300.0 nM 6.52 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