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Compound Detail

CHEMBL2012368

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COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)C(=O)N(Cc1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012368
Phase Preclinical
Structure Type MOL
InChI Key HFSLZYIQGIWPQX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
3.98
ALogP
7
HBA
0
HBD
75.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO7
MW 447.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.36 4.36 43480.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.27 4.27 53370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 43480.0 nM 4.36 Cytotoxicity against human K562 cells after 72 hrs by MTS assay 22405646
NON-PROTEIN TARGET IC50 = 53370.0 nM 4.27 Cytotoxicity against human K562/A02 cells expressing p-glycoprotein after 72 hrs... 22405646

Literature References

PubMed DOI Target Context # Activities
22405646 10.1016/j.ejmech.2012.02.034 NON-PROTEIN TARGET 1
22405646 10.1016/j.ejmech.2012.02.034 K562 1

Data from ChEMBL 36 via Core Engine