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Compound Detail

CHEMBL4573140

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O=C1CCC(N2Cc3c(SCc4ccccc4)cccc3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4573140
Phase Preclinical
Structure Type MOL
InChI Key AKCGNJSNWZEWFO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.74
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.67
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 C20H18N2O3S
MW 366.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 IC50 8.2 8.2 6.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 1.1 nM 8.96 Antiproliferative activity against human MM1S cells measured after 168 hrs by Ce... 31125896
Unchecked IC50 = 6.3 nM 8.2 Antiproliferative activity against human Mino cells measured after 72 hrs by Cel... 31125896

Literature References

PubMed DOI Target Context # Activities
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