Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2334487

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(OCc1ccccc1)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334487
Phase Preclinical
Structure Type MOL
InChI Key HKXXCBCWGAREQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.1
MW (Da)
4.45
ALogP
7
HBA
0
HBD
63.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClN5O2S2
MW 502.07
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 4.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.56 4.56 27500.0 1
MGC-803
CHEMBL3706566
 IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 27500.0 nM 4.56 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 23353743
MGC-803 IC50 = 31300.0 nM 4.5 Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h... 23353743

Literature References

PubMed DOI Target Context # Activities
23353743 10.1016/j.ejmech.2012.12.046 NON-PROTEIN TARGET 1
23353743 10.1016/j.ejmech.2012.12.046 PC-3 1
23353743 10.1016/j.ejmech.2012.12.046 MCF7 1
23353743 10.1016/j.ejmech.2012.12.046 MGC-803 1
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine