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Compound Detail

CHEMBL261907

DIHYDRODEHYDRODICONIFERY ALCOHOL
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COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261907
Name DIHYDRODEHYDRODICONIFERY ALCOHOL
Phase Preclinical
Structure Type MOL
InChI Key SBLZVJIHPWRSQQ-HNAYVOBHSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.54
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.70
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 C20H24O6
MW 360.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.72

Activity Summary

IC50 7 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.01 4.5467 9800.0 3
XF498
CHEMBL613533
 IC50 4.87 4.87 13420.0 1
A549
CHEMBL392
 IC50 4.65 4.65 22400.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.63 4.63 23340.0 1
BV-2
CHEMBL614781
 IC50 4.54 4.54 28800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 9800.0 nM 5.01 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells preinc... 21435874
XF498 IC50 = 13420.0 nM 4.87 Anticancer activity against human XF498 cells by SRB assay 21420296
A549 IC50 = 22400.0 nM 4.65 Anticancer activity against human A549 cells by SRB assay 21420296
SK-MEL-2 IC50 = 23340.0 nM 4.63 Anticancer activity against human SK-MEL-2 cells by SRB assay 21420296
BV-2 IC50 = 28800.0 nM 4.54 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of lipopolys... 21420296
RAW264.7 IC50 = 38700.0 nM 4.41 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 24035341
RAW264.7 IC50 = 60400.0 nM 4.22 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS/... 31350127

Literature References

PubMed DOI Target Context # Activities
16413779 10.1016/j.bmcl.2005.12.032 B16-F10 3
16413779 10.1016/j.bmcl.2005.12.032 HT-1080 3
23434030 10.1016/j.bmcl.2013.01.046 Hepatitis B virus 3
16413779 10.1016/j.bmcl.2005.12.032 U-937 2
24035341 10.1016/j.bmcl.2013.08.004 RAW264.7 2
31350127 10.1016/j.bmcl.2019.07.026 RAW264.7 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
23434030 10.1016/j.bmcl.2013.01.046 ADMET 1
31350127 10.1016/j.bmcl.2019.07.026 Acetylcholinesterase 1
33939429 10.1021/acs.jnatprod.1c00146 RAW264.7 1

Data from ChEMBL 36 via Core Engine