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Compound Detail

CHEMBL4454179

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N#Cc1cccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454179
Phase Preclinical
Structure Type MOL
InChI Key ZZYNLIKHJMZGOW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
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 -0.85

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 1.4 nM 8.85 Antiproliferative activity against human MM1S cells measured after 168 hrs by Ce... 31125896
Unchecked IC50 = 8.0 nM 8.1 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