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

CHEMBL211589

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
CN(C)c1ccc(/C=C2\SC(=Nc3ccc(O)cc3)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211589
Phase Preclinical
Structure Type MOL
InChI Key JWEILOGFOMOOHH-WJDWOHSUSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.35
ALogP
5
HBA
2
HBD
64.9
PSA (Ų)
0.84
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 C18H17N3O2S
MW 339.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.31

Activity Summary

EC50 2 meas. best 6.28
IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.28 6.11 526.0 2
MDA-MB-435
CHEMBL614697
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 526.0 nM 6.28 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 1140.0 nM 5.94 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
MDA-MB-435 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MDA-MB-435 cell line by MTT assay 16854058

Literature References

PubMed DOI Target Context # Activities
16854058 10.1021/jm051296s HEY 2
16854058 10.1021/jm051296s MCF7 2
16854058 10.1021/jm051296s MDA-MB-435 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
16854058 10.1021/jm051296s Integrin alpha-V/beta-3 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine