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

CHEMBL2113943

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
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccccc4)NC3=O)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113943
Phase Preclinical
Structure Type MOL
InChI Key RDXBLRRUYBTFEI-JCMHNJIXSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.16
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3S
MW 445.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.77 6.6033 169.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 169.0 nM 6.77 OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from... -
Plasmodium falciparum IC50 = 267.0 nM 6.57 OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... -
Plasmodium falciparum IC50 = 339.0 nM 6.47 OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluores... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2113921 Plasmodium falciparum 3

Data from ChEMBL 36 via Core Engine