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Compound Detail

CHEMBL3327038

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C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC(O)C(=C)C)c(O)c(O)cc3oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327038
Phase Preclinical
Structure Type MOL
InChI Key JLLVBLNOXMXTST-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.01
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26O7
MW 426.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.45

Activity Summary

EC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.64 5.59 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2300.0 nM 5.64 Neuroprotective activity against 6-hydroxydopamine-induced human SH-SY5Y cell de... 25051453
NON-PROTEIN TARGET EC50 = 2900.0 nM 5.54 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