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Compound Detail

CHEMBL3774508

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CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774508
Phase Preclinical
Structure Type MOL
InChI Key CBTICXFNIGNHEP-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.56
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.85
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 C14H19NO2S
MW 265.38
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Mdm4
CHEMBL1255126
 IC50 5.82 5.82 1500.0 1
Tumour suppressor protein p53/Mdm4
CHEMBL2221344
 IC50 5.82 5.82 1500.0 1
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 4.88 4.88 13100.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 4.88 4.88 13100.0 1
HCT-116
CHEMBL394
 IC50 4.8 4.8 16000.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1
OCI-AML-3
CHEMBL4296479
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumour suppressor protein p53/Mdm4 IC50 = 1500.0 nM 5.82 Inhibition of Flag-tagged p53/GST-tagged Mdmx (unknown origin) expressed in Esch... 27010502
Protein Mdm4 IC50 = 1500.0 nM 5.82 Inhibition of MDMX (unknown origin) 39185935
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 13100.0 nM 4.88 Inhibition of Flag-tagged p53/GST-tagged Mdm2 (unknown origin) expressed in Esch... 27010502
E3 ubiquitin-protein ligase Mdm2 IC50 = 13100.0 nM 4.88 Inhibition of MDM2 (unknown origin) 39185935
HCT-116 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 39185935
MCF7 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 39185935
OCI-AML-3 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human OCI-AML-3 cells assessed as reduction i... 39185935

Literature References

PubMed DOI Target Context # Activities
27010502 10.1016/j.bmc.2016.03.021 Mus musculus 7
27010502 10.1016/j.bmc.2016.03.021 MCF7 5
27010502 10.1016/j.bmc.2016.03.021 NON-PROTEIN TARGET 2
39185935 10.1021/acs.jmedchem.4c00913 A549 1
39185935 10.1021/acs.jmedchem.4c00913 HCT-116 1
39185935 10.1021/acs.jmedchem.4c00913 OCI-AML-3 1
39185935 10.1021/acs.jmedchem.4c00913 MCF7 1
39185935 10.1021/acs.jmedchem.4c00913 E3 ubiquitin-protein ligase Mdm2 1
39185935 10.1021/acs.jmedchem.4c00913 Protein Mdm4 1
27010502 10.1016/j.bmc.2016.03.021 Tumour suppressor p53/oncoprotein Mdm2 1
27010502 10.1016/j.bmc.2016.03.021 Tumour suppressor protein p53/Mdm4 1
27010502 10.1016/j.bmc.2016.03.021 Cellular tumor antigen p53/Death-associated protein kinase 1 1
27010502 10.1016/j.bmc.2016.03.021 Cellular tumor antigen p53/Peptidyl-prolyl cis-trans isomerase D 1
27010502 10.1016/j.bmc.2016.03.021 A-427 1
27010502 10.1016/j.bmc.2016.03.021 A-431 1
27010502 10.1016/j.bmc.2016.03.021 MDA-MB-468 1
27010502 10.1016/j.bmc.2016.03.021 ADMET 1
27010502 10.1016/j.bmc.2016.03.021 IMR-32 1

Data from ChEMBL 36 via Core Engine