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Compound Detail

CHEMBL4441160

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

Basic Information

ChEMBL ID CHEMBL4441160
Phase Preclinical
Structure Type MOL
InChI Key NRJMHUVLIRRZHV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.61
ALogP
5
HBA
1
HBD
90.3
PSA (Ų)
0.64
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 C21H17N3O3S
MW 391.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 IC50 8.43 8.43 3.7 1
RPMI-8226
CHEMBL614882
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 1.3 nM 8.89 Antiproliferative activity against human MM1S cells measured after 168 hrs by Ce... 31125896
Unchecked IC50 = 3.7 nM 8.43 Antiproliferative activity against human Mino cells measured after 72 hrs by Cel... 31125896
RPMI-8226 IC50 = 200.0 nM 6.7 Antiproliferative activity against human RPMI8226 cells measured after 72 hrs by... 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