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Compound Detail

CHEMBL3754575

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COc1cc(C(OC)[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754575
Phase Preclinical
Structure Type MOL
InChI Key KDVJSVPEOZSZGS-COKJGXLZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.80
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O7
MW 390.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.28

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.48 4.48 32990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 32990.0 nM 4.48 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 26774654

Literature References

PubMed DOI Target Context # Activities
26774654 10.1016/j.bmcl.2016.01.008 ADMET 1
26774654 10.1016/j.bmcl.2016.01.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine