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Compound Detail

CHEMBL2430313

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COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(C=O)cc2OC)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430313
Phase Preclinical
Structure Type MOL
InChI Key BRWKQWFEHBAUSN-QZTJIDSGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.70
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O7
MW 348.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.07

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 4.49 4.49 32250.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.32 4.32 47590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 32250.0 nM 4.49 Growth inhibition against human U937 cells after 48 hrs by MTT assay 23999046
NON-PROTEIN TARGET IC50 = 47590.0 nM 4.32 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 26774654

Literature References

PubMed DOI Target Context # Activities
23999046 10.1016/j.bmcl.2013.08.045 MRC5 2
23999046 10.1016/j.bmcl.2013.08.045 K562 2
23999046 10.1016/j.bmcl.2013.08.045 U-937 2
23999046 10.1016/j.bmcl.2013.08.045 HL-60 2
23999046 10.1016/j.bmcl.2013.08.045 HT-1080 2
23999046 10.1016/j.bmcl.2013.08.045 NON-PROTEIN TARGET 2
23999046 10.1016/j.bmcl.2013.08.045 A549 2
23999046 10.1016/j.bmcl.2013.08.045 HCT-116 2
23999046 10.1016/j.bmcl.2013.08.045 HepG2 2
23999046 10.1016/j.bmcl.2013.08.045 MCF7 2
23999046 10.1016/j.bmcl.2013.08.045 HeLa 2
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