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Compound Detail

CHEMBL1951824

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COc1cc(-c2oc3cc(C)c(C)cc3c(=O)c2O)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951824
Phase Preclinical
Structure Type MOL
InChI Key JRHWCNBLEMCYLH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
5.37
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22O5
MW 402.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.26

Activity Summary

EC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-22
CHEMBL614316
 EC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-22 EC50 = 170.0 nM 6.77 Neuroprotective activity in mouse HT22 cells assessed as reduction in IAA-induce... 22192055

Literature References

PubMed DOI Target Context # Activities
22192055 10.1021/jm2012563 HT-22 2
22192055 10.1021/jm2012563 PC-12 1
22192055 10.1021/jm2012563 N9 1
22192055 10.1021/jm2012563 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine