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Compound Detail

CHEMBL2313487

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COc1cc(Cc2c(-c3ccn(S(=O)(=O)c4ccccc4)c3)[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313487
Phase Preclinical
Structure Type MOL
InChI Key KTTHUXOEXYKHFJ-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.49
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O5S
MW 502.59
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.34

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 8.0 8.0 10.0 1
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 7.97 7.97 10.6 3
Tumour suppressor protein p53/Mdm4
CHEMBL2221344
 IC50 7.74 7.74 18.3 3
Protein Mdm4
CHEMBL1255126
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 2
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 IC50 = 10.0 nM 8.0 Inhibition of MDM2 (unknown origin) 39185935
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 10.6 nM 7.97 Inhibition of MDM2/p53 interaction in human U-87 MG cells using TMB as substrate... 35420431
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 10.6 nM 7.97 Inhibition of human MDM2/p53 interaction by immuno enzymatic assay 34286973
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 10.6 nM 7.97 Inhibition of MDM2/p53 interaction in human U-87 MG cells 38062557
Tumour suppressor protein p53/Mdm4 IC50 = 18.3 nM 7.74 Inhibition of MDM4/p53 interaction in human SH-SY5Y cells using TMB as substrate... 35420431
Tumour suppressor protein p53/Mdm4 IC50 = 18.3 nM 7.74 Inhibition of human MDM4/p53 interaction by immuno enzymatic assay 34286973
Tumour suppressor protein p53/Mdm4 IC50 = 18.3 nM 7.74 Inhibition of MDM4/p53 interaction in human U-87 MG cells 38062557
Protein Mdm4 IC50 = 20.0 nM 7.7 Inhibition of MDMX (unknown origin) 39185935
Unchecked IC50 = 1400.0 nM 5.85 Antiproliferative activity against human U-87 MG cells assessed as cell growth i... 35420431
Unchecked IC50 = 1400.0 nM 5.85 Anticancer activity against U-87 MG assessed as inhibition of cell proliferation... 34286973
MCF7 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 35420431
MCF7 IC50 = 1900.0 nM 5.72 Anticancer activity against MCF7 assessed as inhibition of cell proliferation in... 34286973

Literature References

PubMed DOI Target Context # Activities
23214452 10.1021/jm3013097 Tubulin 2
23214452 10.1021/jm3013097 MCF7 1
35420431 10.1021/acs.jmedchem.2c00095 Unchecked 1
35420431 10.1021/acs.jmedchem.2c00095 MCF7 1
35420431 10.1021/acs.jmedchem.2c00095 Tumour suppressor protein p53/Mdm4 1
35420431 10.1021/acs.jmedchem.2c00095 Tumour suppressor p53/oncoprotein Mdm2 1
34286973 10.1021/acs.jmedchem.1c00940 Tumour suppressor p53/oncoprotein Mdm2 1
34286973 10.1021/acs.jmedchem.1c00940 Tumour suppressor protein p53/Mdm4 1
34286973 10.1021/acs.jmedchem.1c00940 Unchecked 1
34286973 10.1021/acs.jmedchem.1c00940 MCF7 1
38062557 10.1021/acs.jmedchem.3c01815 Tumour suppressor protein p53/Mdm4 1
38062557 10.1021/acs.jmedchem.3c01815 Tumour suppressor p53/oncoprotein Mdm2 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