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Compound Detail

CHEMBL1242913

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COc1cc(C)cc2c(O)c(-c3c(C)cc4c(O)ccc(O)c4c3OC)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242913
Phase Preclinical
Structure Type MOL
InChI Key ZJRWZTHOZANQFZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.12
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22O6
MW 406.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.27 4.27 54000.0 1
K562
CHEMBL385
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 54000.0 nM 4.27 Cytotoxicity against human HL60 cells 20615584
K562 IC50 = 65000.0 nM 4.19 Cytotoxicity against human K562 cells 20615584

Literature References

PubMed DOI Target Context # Activities
20615584 10.1016/j.ejmech.2010.06.021 HL-60 1
20615584 10.1016/j.ejmech.2010.06.021 K562 1

Data from ChEMBL 36 via Core Engine