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Compound Detail

CHEMBL3323434

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Oc1ccc(-c2cc(-c3ccc(O)cc3)nc(-c3ccccc3O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323434
Phase Preclinical
Structure Type MOL
InChI Key ZQLOWZOBNWTCQG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
5.20
ALogP
4
HBA
3
HBD
73.6
PSA (Ų)
0.47
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 C23H17NO3
MW 355.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 4.58 4.58 26300.0 1
T47D
CHEMBL614361
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 26300.0 nM 4.58 Cytotoxicity against HEK293 cells after 4 days by CCK-8 assay 25062006
T47D IC50 = 50000.0 nM 4.3 Cytotoxicity against human T47D cells after 4 days by CCK-8 assay 25062006

Literature References

PubMed DOI Target Context # Activities
25062006 10.1016/j.ejmech.2014.07.058 DNA topoisomerase 2-alpha 2
25062006 10.1016/j.ejmech.2014.07.058 DNA topoisomerase 1 1
25062006 10.1016/j.ejmech.2014.07.058 HEK293 1
25062006 10.1016/j.ejmech.2014.07.058 DU-145 1
25062006 10.1016/j.ejmech.2014.07.058 NON-PROTEIN TARGET 1
25062006 10.1016/j.ejmech.2014.07.058 T47D 1

Data from ChEMBL 36 via Core Engine