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Compound Detail

CHEMBL3900419

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CC1(C)CCc2cc(C3CC(=O)c4c(O)cc5c(c4O3)CCC(C)(C)O5)c(O)cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3900419
Phase Preclinical
Structure Type MOL
InChI Key OSHUTOTYCNDALZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.01
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.67
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O6
MW 424.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.80

Activity Summary

EC50 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 9100.0 nM 5.04 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in 6-OHDA-... 27420919

Literature References

PubMed DOI Target Context # Activities
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine