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Compound Detail

CHEMBL2313485

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COc1cc(C(O)c2c(-c3cc[nH]c3)[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313485
Phase Preclinical
Structure Type MOL
InChI Key YIDKQFGMXKRFAQ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.27
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.20

Activity Summary

IC50 9 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
Protein Mdm4
CHEMBL1255126
 IC50 7.4 7.4 40.0 1
HCT-15
CHEMBL612263
 IC50 7.12 7.12 75.0 1
HT-29
CHEMBL384
 IC50 7.06 7.06 88.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 7.05 7.05 90.0 1
A549
CHEMBL392
 IC50 7.03 7.03 94.0 1
HeLa
CHEMBL399
 IC50 6.87 6.87 134.0 1
HCT-116
CHEMBL394
 IC50 6.75 6.75 177.0 1
Tubulin
CHEMBL2095182
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30.0 nM 7.52 Cytotoxicity against human MCF7 cells assessed as growth inhibition by trypan bl... 23214452
Protein Mdm4 IC50 = 40.0 nM 7.4 Inhibition of MDMX (unknown origin) 39185935
HCT-15 IC50 = 75.0 nM 7.12 Cytotoxicity against human HCT15 cells assessed as growth inhibition after 72 hr... 23214452
HT-29 IC50 = 88.0 nM 7.06 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hr... 23214452
E3 ubiquitin-protein ligase Mdm2 IC50 = 90.0 nM 7.05 Inhibition of MDM2 (unknown origin) 39185935
A549 IC50 = 94.0 nM 7.03 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... 23214452
HeLa IC50 = 134.0 nM 6.87 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... 23214452
HCT-116 IC50 = 177.0 nM 6.75 Cytotoxicity against human HCT116 assessed as growth inhibition after 72 hrs by ... 23214452
Tubulin IC50 = 1800.0 nM 5.75 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins b... 23214452

Literature References

PubMed DOI Target Context # Activities
23214452 10.1021/jm3013097 Tubulin 2
23214452 10.1021/jm3013097 HCT-15 1
23214452 10.1021/jm3013097 HCT-116 1
23214452 10.1021/jm3013097 A549 1
23214452 10.1021/jm3013097 HT-29 1
23214452 10.1021/jm3013097 HeLa 1
23214452 10.1021/jm3013097 MCF7 1
39185935 10.1021/acs.jmedchem.4c00913 Protein Mdm4 1
39185935 10.1021/acs.jmedchem.4c00913 E3 ubiquitin-protein ligase Mdm2 1

Data from ChEMBL 36 via Core Engine