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

CHEMBL568456

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
CC1(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC2(CCCCC2)OO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568456
Phase Preclinical
Structure Type MOL
InChI Key RQERHAIDHUSWSQ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.15
ALogP
5
HBA
2
HBD
107.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O5S
MW 382.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.28

Activity Summary

EC50 5 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.1 7.095 80.0 2
NHDF
CHEMBL614200
 EC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 80.0 nM 7.1 Antimalarial activity against Plasmodium falciparum Dd2 infected in human O+ ery... 19699641
Plasmodium falciparum EC50 = 81.0 nM 7.09 Antimalarial activity against Plasmodium falciparum 3D7 infected in human O+ ery... 19699641
NHDF EC50 = 24000.0 nM 4.62 Cytotoxicity against NHDF after 4 days by Alamar blue assay 19699641

Literature References

PubMed DOI Target Context # Activities
19699641 10.1016/j.bmcl.2009.08.024 No relevant target 2
19699641 10.1016/j.bmcl.2009.08.024 Plasmodium falciparum 2
19699641 10.1016/j.bmcl.2009.08.024 Unchecked 2
19699641 10.1016/j.bmcl.2009.08.024 ADMET 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 1A2 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2C9 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2C19 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 2D6 1
19699641 10.1016/j.bmcl.2009.08.024 Cytochrome P450 3A4 1
19699641 10.1016/j.bmcl.2009.08.024 NHDF 1
19699641 10.1016/j.bmcl.2009.08.024 RPTEC 1

Data from ChEMBL 36 via Core Engine