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Compound Detail

CHEMBL2088626

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COc1cc(CCCO)ccc1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088626
Phase Preclinical
Structure Type MOL
InChI Key AWIGQZJNJGIWHL-SZNDQCEHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.15
ALogP
7
HBA
2
HBD
86.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30O7
MW 406.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.75

Activity Summary

IC50 5 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.38 5.38 4170.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.85 4.85 14210.0 1
BV-2
CHEMBL614781
 IC50 4.75 4.75 17910.0 1
HCT-15
CHEMBL612263
 IC50 4.61 4.61 24330.0 1
SK-OV-3
CHEMBL614925
 IC50 4.58 4.58 26180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4170.0 nM 5.38 Cytotoxicity against human A549 cells by SRB assay 22951040
SK-MEL-2 IC50 = 14210.0 nM 4.85 Cytotoxicity against human SK-MEL-2 cells by SRB assay 22951040
BV-2 IC50 = 17910.0 nM 4.75 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 22951040
HCT-15 IC50 = 24330.0 nM 4.61 Cytotoxicity against human HCT15 cells by SRB assay 22951040
SK-OV-3 IC50 = 26180.0 nM 4.58 Cytotoxicity against human SKOV3 cells by SRB assay 22951040

Literature References

PubMed DOI Target Context # Activities
22951040 10.1016/j.bmcl.2012.08.016 BV-2 2
22951040 10.1016/j.bmcl.2012.08.016 A549 1
22951040 10.1016/j.bmcl.2012.08.016 SK-MEL-2 1
22951040 10.1016/j.bmcl.2012.08.016 HCT-15 1
22951040 10.1016/j.bmcl.2012.08.016 SK-OV-3 1
22951040 10.1016/j.bmcl.2012.08.016 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine