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Compound Detail

CHEMBL1760591

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

Basic Information

ChEMBL ID CHEMBL1760591
Phase Preclinical
Structure Type MOL
InChI Key DBIKJXXBCAHHMC-WOJBJXKFSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.81
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O7
MW 378.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.08

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XF498
CHEMBL613533
 IC50 4.58 4.58 26560.0 1
BV-2
CHEMBL614781
 IC50 4.28 4.255 52000.0 2
RAW264.7
CHEMBL612557
 IC50 4.2 4.2 63400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XF498 IC50 = 26560.0 nM 4.58 Anticancer activity against human XF498 cells by SRB assay 21420296
BV-2 IC50 = 52000.0 nM 4.28 Anti-neuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS... 21936523
BV-2 IC50 = 58490.0 nM 4.23 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolys... 21420296
RAW264.7 IC50 = 63400.0 nM 4.2 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells preinc... 21435874

Literature References

PubMed DOI Target Context # Activities
21936523 10.1021/np200541m BV-2 2
21420296 10.1016/j.bmcl.2011.02.104 BV-2 1
21420296 10.1016/j.bmcl.2011.02.104 A549 1
21420296 10.1016/j.bmcl.2011.02.104 SK-MEL-2 1
21420296 10.1016/j.bmcl.2011.02.104 XF498 1
21420296 10.1016/j.bmcl.2011.02.104 SK-OV-3 1
21435874 10.1016/j.bmcl.2011.02.102 RAW264.7 1
21936523 10.1021/np200541m A549 1
21936523 10.1021/np200541m SK-OV-3 1
21936523 10.1021/np200541m SK-MEL-2 1

Data from ChEMBL 36 via Core Engine