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Compound Detail

CHEMBL395021

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Oc1ccc(O)c(SCCCCN2CCOCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395021
Phase Preclinical
Structure Type MOL
InChI Key ZSTCOANFSRKXBU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.30
ALogP
5
HBA
2
HBD
52.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NO3S
MW 283.39
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-BR-3
CHEMBL613834
 IC50 5.33 5.22 4700.0 2
MCF7
CHEMBL387
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-BR-3 IC50 = 4700.0 nM 5.33 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347
SK-BR-3 IC50 = 7800.0 nM 5.11 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347
MCF7 IC50 = 19000.0 nM 4.72 Antiproliferative activity against MCF7 cells after 72 hrs 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