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Compound Detail

CHEMBL4546344

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Cc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4546344
Phase Preclinical
Structure Type MOL
InChI Key MJQXBXMOKJTIBS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.05
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O3S
MW 380.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.51

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 IC50 8.54 8.54 2.9 1
RPMI-8226
CHEMBL614882
 IC50 8.27 8.27 5.4 1
U-266
CHEMBL2366315
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 0.4 nM 9.4 Antiproliferative activity against human MM1S cells measured after 168 hrs by Ce... 31125896
Unchecked IC50 = 2.9 nM 8.54 Antiproliferative activity against human Mino cells measured after 72 hrs by Cel... 31125896
RPMI-8226 IC50 = 5.4 nM 8.27 Antiproliferative activity against human RPMI8226 cells measured after 72 hrs by... 31125896
U-266 IC50 = 5.6 nM 8.25 Antiproliferative activity against human U266 cells measured after 72 hrs by Cel... 31125896

Literature References

PubMed DOI Target Context # Activities
31125896 10.1016/j.ejmech.2019.05.035 Kasumi 1 1
31125896 10.1016/j.ejmech.2019.05.035 THP-1 1
31125896 10.1016/j.ejmech.2019.05.035 RPMI-8226 1
31125896 10.1016/j.ejmech.2019.05.035 U-266 1
31125896 10.1016/j.ejmech.2019.05.035 PBMC 1
31125896 10.1016/j.ejmech.2019.05.035 Raji 1
31125896 10.1016/j.ejmech.2019.05.035 JeKo-1 1
31125896 10.1016/j.ejmech.2019.05.035 Z-138 1
31125896 10.1016/j.ejmech.2019.05.035 MM1.S 1
31125896 10.1016/j.ejmech.2019.05.035 Unchecked 1
31125896 10.1016/j.ejmech.2019.05.035 MV4-11 1

Data from ChEMBL 36 via Core Engine