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Compound Detail

CHEMBL3327042

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CC(C)=CCc1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C(C)(C)C(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327042
Phase Preclinical
Structure Type MOL
InChI Key MPGIKBDCZHZTJM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.63
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O6
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 2.53

Activity Summary

EC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.52 5.14 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3000.0 nM 5.52 Neuroprotective activity against 6-hydroxydopamine-induced human SH-SY5Y cell de... 25051453
NON-PROTEIN TARGET EC50 = 17200.0 nM 4.76 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ... 27420919

Literature References

PubMed DOI Target Context # Activities
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 2
25051453 10.1021/np500364x NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine