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Compound Detail

CHEMBL2269235

DIHYDROISOCOUMARIN
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COc1cc(O)c2c(c1C)C(C)C(O)(COC(=O)c1ccc(O)c(CC=C(C)C)c1)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2269235
Name DIHYDROISOCOUMARIN
Phase Preclinical
Structure Type MOL
InChI Key LHROABAUHBYOHP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.74
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O8
MW 456.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 1.52

Activity Summary

IC50 2 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA receptor subunit
CHEMBL3986
 IC50 7.06 7.06 88.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA receptor subunit IC50 = 88.0 nM 7.06 Displacement of [3H]EBOB from GABA receptor in Musca domestica (house fly) head ... -
Unchecked IC50 = 3410.0 nM 5.47 Displacement of [3H]EBOB from GABA receptor in Rattus norvegicus (rat) membrane ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.29.328 GABA receptor subunit 2
- 10.1584/jpestics.29.328 Unchecked 1

Data from ChEMBL 36 via Core Engine