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Compound Detail

CHEMBL244857

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Cc1nc(N)sc1-c1csc(Nc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244857
Phase Preclinical
Structure Type MOL
InChI Key ZVXHXOUWEKSRTE-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.90
ALogP
6
HBA
2
HBD
63.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4S2
MW 288.40
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.03

Activity Summary

IC50 4 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
MCF7
CHEMBL387
 IC50 4.36 4.36 44000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.26 4.235 55000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... 17223347
MCF7 IC50 = 44000.0 nM 4.36 Antiproliferative activity against MCF7 cells after 72 hrs 17223347
SK-BR-3 IC50 = 55000.0 nM 4.26 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347
SK-BR-3 IC50 = 61000.0 nM 4.21 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347

Literature References

PubMed DOI Target Context # Activities
17223347 10.1016/j.bmc.2007.01.004 SK-BR-3 2
17223347 10.1016/j.bmc.2007.01.004 Unchecked 1
17223347 10.1016/j.bmc.2007.01.004 MCF7 1

Data from ChEMBL 36 via Core Engine