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Compound Detail

CHEMBL2368657

Hierochin B
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COc1ccc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@@H]2CO)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368657
Name Hierochin B
Phase Preclinical
Structure Type MOL
InChI Key IATWXYMZKVGQLC-WXVIEYATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.93
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.78
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 C21H24O6
MW 372.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.66

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30000.0 nM 4.52 Inhibition of theophylline-stimulated melanogenesis in mouse B16-4A5 cells after... 20189399

Literature References

PubMed DOI Target Context # Activities
20189399 10.1016/j.bmc.2010.01.046 Unchecked 5
20189399 10.1016/j.bmc.2010.01.046 ADMET 5
20189399 10.1016/j.bmc.2010.01.046 Tyrosinase 1

Data from ChEMBL 36 via Core Engine