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Compound Detail

CHEMBL1096218

GENKWADAPHNIN
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C=C(C)[C@@]12OCO[C@@H]1[C@@H]1[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]1(Oc1ccccc1)[C@H](C)[C@H]2OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096218
Name GENKWADAPHNIN
Phase Preclinical
Structure Type MOL
InChI Key RWZIZQFWAANZRA-KUTWFHBRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

604.6
MW (Da)
2.36
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H36O10
MW 604.65
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 2.63

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 7.16 7.16 70.0 1
B16
CHEMBL381
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 70.0 nM 7.16 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 20192236
B16 IC50 = 180.0 nM 6.75 Inhibition of melanin production in alpha-MSH stimulated mouse B16 cells after 7... 23623417

Literature References

PubMed DOI Target Context # Activities
23623417 10.1016/j.bmcl.2013.03.096 B16 3
20192236 10.1021/np9005053 RAW264.7 1

Data from ChEMBL 36 via Core Engine