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Compound Detail

CHEMBL455297

HIRSUTANONOL
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O=C(CCc1ccc(O)c(O)c1)C[C@@H](O)CCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455297
Name HIRSUTANONOL
Phase Preclinical
Structure Type MOL
InChI Key MVIYWFBLVAFZID-AWEZNQCLSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.39
ALogP
6
HBA
5
HBD
118.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22O6
MW 346.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.22

Activity Summary

IC50 9 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.42 4.8129 3800.0 7
No relevant target
CHEMBL2362975
 IC50 4.72 4.65 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 3800.0 nM 5.42 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... 33422907
RAW264.7 IC50 = 9900.0 nM 5.0 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
RAW264.7 IC50 = 17800.0 nM 4.75 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
No relevant target IC50 = 19000.0 nM 4.72 Antioxidant activity assessed as nitroblue tetrazolium superoxide radical scaven... 33422907
RAW264.7 IC50 = 19300.0 nM 4.71 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
RAW264.7 IC50 = 21300.0 nM 4.67 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
RAW264.7 IC50 = 23700.0 nM 4.62 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907
No relevant target IC50 = 26000.0 nM 4.58 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 33422907
RAW264.7 IC50 = 30000.0 nM 4.52 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 33422907

Literature References

PubMed DOI Target Context # Activities
33422907 10.1016/j.bmc.2020.115971 RAW264.7 9
23465614 10.1016/j.bmcl.2013.01.127 3T3-L1 4
33422907 10.1016/j.bmc.2020.115971 No relevant target 2
16038536 10.1021/np049655u MCF-10A 1
9834165 10.1021/np9801460 Protein kinase C alpha type 1
20045319 10.1016/j.bmcl.2009.12.057 Influenza A virus 1
20045319 10.1016/j.bmcl.2009.12.057 ADMET 1
20045319 10.1016/j.bmcl.2009.12.057 Unchecked 1
33422907 10.1016/j.bmc.2020.115971 MCF-10A 1

Data from ChEMBL 36 via Core Engine