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Compound Detail

CHEMBL1761715

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

Basic Information

ChEMBL ID CHEMBL1761715
Phase Preclinical
Structure Type MOL
InChI Key DBIKJXXBCAHHMC-PMACEKPBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
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 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-2
CHEMBL614781
 IC50 4.28 4.28 53030.0 1
RAW264.7
CHEMBL612557
 IC50 4.16 4.16 69200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-2 IC50 = 53030.0 nM 4.28 Anti-neuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS... 21936523
RAW264.7 IC50 = 69200.0 nM 4.16 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
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