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Compound Detail

CHEMBL399512

ISOLARICIRESINOL
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COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399512
Name ISOLARICIRESINOL
Phase Preclinical
Structure Type MOL
InChI Key OGFXBIXJCWAUCH-KPHUOKFYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.02
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
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 1.77

Activity Summary

IC50 6 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis B virus
CHEMBL613497
 IC50 5.43 5.0533 3670.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.15 4.15 70700.0 1
RAW264.7
CHEMBL612557
 IC50 4.13 4.13 74000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.01 4.01 97700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis B virus IC50 = 3670.0 nM 5.43 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 23434030
Hepatitis B virus IC50 = 12720.0 nM 4.9 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 23434030
Hepatitis B virus IC50 = 14670.0 nM 4.83 Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... 23434030
NON-PROTEIN TARGET IC50 = 70700.0 nM 4.15 Antioxidant activity assessed as superoxide anion radical scavenging activity 17907781
RAW264.7 IC50 = 74000.0 nM 4.13 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 18986199
Cytochrome P450 2D6 IC50 = 97700.0 nM 4.01 Inhibition of CYP2D6 after 30 mins by fluorometric assay 21138310

Literature References

PubMed DOI Target Context # Activities
24963869 10.1021/np4009738 Unchecked 11
12762798 10.1021/np0205710 Macrophage 5
23434030 10.1016/j.bmcl.2013.01.046 Hepatitis B virus 3
23434030 10.1016/j.bmcl.2013.01.046 Unchecked 3
24963869 10.1021/np4009738 ADMET 2
- 10.1021/np50010a008 Mus musculus 2
14510595 10.1021/np0301543 Aldo-keto reductase family 1 member B1 2
19541489 10.1016/j.bmc.2009.06.010 BL-41 1
24963869 10.1021/np4009738 NON-PROTEIN TARGET 1
21138310 10.1021/np100665j Cytochrome P450 2D6 1
21138310 10.1021/np100665j Cytochrome P450 3A4 1
19646881 10.1016/j.bmc.2009.07.016 NON-PROTEIN TARGET 1
18986199 10.1021/np8004166 RAW264.7 1
19541489 10.1016/j.bmc.2009.06.010 Unchecked 1
17907781 10.1021/np070104o Radical scavenging activity 1
11473435 10.1021/np0101189 Human immunodeficiency virus 1 1
11473435 10.1021/np0101189 H9 1
11421746 10.1021/np0005917 CCRF-CEM 1
11421746 10.1021/np0005917 SW1573 1
11421746 10.1021/np0005917 HL-60 1

Data from ChEMBL 36 via Core Engine