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Compound Detail

CHEMBL476857

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O=C1C=CC2=C(OC[C@@H]3c4cc5c(cc4O[C@H]23)OCO5)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476857
Phase Preclinical
Structure Type MOL
InChI Key QQOGWHMQKKWDGX-RFAUZJTJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)
1.25
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10O6
MW 298.25
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daudi
CHEMBL614281
 IC50 6.05 6.05 900.0 1
ADMET
CHEMBL612558
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daudi IC50 = 900.0 nM 6.05 Cytotoxicity against human Daudi cells assessed as cell viability after 72 hrs b... 18468732
ADMET IC50 = 2400.0 nM 5.62 Toxicity against PHA-activated human peripheral lymphocytes assessed as cell via... 18468732

Literature References

PubMed DOI Target Context # Activities
18468732 10.1016/j.ejmech.2008.01.027 Daudi 1
18468732 10.1016/j.ejmech.2008.01.027 ADMET 1
18468732 10.1016/j.ejmech.2008.01.027 K562 1
18468732 10.1016/j.ejmech.2008.01.027 NON-PROTEIN TARGET 1
18468732 10.1016/j.ejmech.2008.01.027 HL-60 1
18468732 10.1016/j.ejmech.2008.01.027 Jurkat 1

Data from ChEMBL 36 via Core Engine