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Compound Detail

CHEMBL561351

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Cc1cc2cc(O)c(O)cc2c(O)c1-c1c(C)cc2cc(O)c(O)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561351
Phase Preclinical
Structure Type MOL
InChI Key DQEDEOFMIOKXMI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.51
ALogP
6
HBA
6
HBD
121.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18O6
MW 378.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.66

Activity Summary

EC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 13400.0 nM 4.87 Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... 19555126

Literature References

PubMed DOI Target Context # Activities
19555126 10.1021/jm900472s Unchecked 2
19555126 10.1021/jm900472s NON-PROTEIN TARGET 2
19555126 10.1021/jm900472s Mus musculus 2
19555126 10.1021/jm900472s NCI-H460 1
19555126 10.1021/jm900472s Bcl-2-like protein 1 1

Data from ChEMBL 36 via Core Engine