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Compound Detail

CHEMBL476604

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Oc1cc2c(cc1[C@H]1COc3c(ccc(O)c3O)C1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476604
Phase Preclinical
Structure Type MOL
InChI Key YHXYUISAVRRVIL-SECBINFHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.25
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14O6
MW 302.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.59

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.72 5.72 1900.0 1
Daudi
CHEMBL614281
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1900.0 nM 5.72 Cytotoxicity against human Jurkat cells assessed as cell viability after 72 hrs ... 18468732
Daudi IC50 = 2800.0 nM 5.55 Cytotoxicity against human Daudi cells assessed as cell viability after 72 hrs b... 18468732

Literature References

PubMed DOI Target Context # Activities
18468732 10.1016/j.ejmech.2008.01.027 Jurkat 1
18468732 10.1016/j.ejmech.2008.01.027 Daudi 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

Data from ChEMBL 36 via Core Engine