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Compound Detail

CHEMBL496999

FRANGULIN B
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Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL496999
Name FRANGULIN B
Phase Preclinical
Structure Type MOL
InChI Key AEQMIFRODRFTJF-SLFFLAALSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
0.00
ALogP
9
HBA
5
HBD
153.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O9
MW 402.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.68 5.68 2100.0 1
HL-60
CHEMBL383
 IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 2100.0 nM 5.68 Cytotoxicity against human KB cells after 72 hrs by MTT assay 20561793
HL-60 IC50 = 15700.0 nM 4.8 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 20561793

Literature References

PubMed DOI Target Context # Activities
19463000 10.1021/jm9003297 P2Y purinoceptor 12 2
- 10.1021/np50085a021 NON-PROTEIN TARGET 1
- 10.1021/np50085a021 KB 1
20561793 10.1016/j.bmc.2010.05.064 DNA topoisomerase 2-alpha 1
20561793 10.1016/j.bmc.2010.05.064 Calf thymus DNA 1
20561793 10.1016/j.bmc.2010.05.064 MDA-MB-231 1
20561793 10.1016/j.bmc.2010.05.064 HL-60 1
20561793 10.1016/j.bmc.2010.05.064 KB 1

Data from ChEMBL 36 via Core Engine