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Compound Detail

CHEMBL3327036

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CC1Oc2cc3oc4c5c(c(O)cc4c(=O)c3c(O)c2C1(C)C)OC(C)(C)C(O)C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327036
Phase Preclinical
Structure Type MOL
InChI Key XYWJIADIOMLDJB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
3.49
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O7
MW 412.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 2.75

Activity Summary

EC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.66 5.145 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2200.0 nM 5.66 Neuroprotective activity against 6-hydroxydopamine-induced human SH-SY5Y cell de... 25051453
NON-PROTEIN TARGET EC50 = 23600.0 nM 4.63 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