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

CHEMBL394879

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=C(C(=O)NCCOCCOCCN=[N+]=[N-])C(c2cccc(O)c2)NC(=S)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394879
Phase Preclinical
Structure Type MOL
InChI Key FHLXLSMEOSORTA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
1.64
ALogP
6
HBA
4
HBD
140.6
PSA (Ų)
0.14
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O4S
MW 420.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 IC50 4.41 4.285 39000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 IC50 = 39000.0 nM 4.41 Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs 17587586
Kinesin-like protein KIF11 IC50 = 69100.0 nM 4.16 Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichi... 17587586

Literature References

PubMed DOI Target Context # Activities
17587586 10.1016/j.bmc.2007.06.016 HeLa 3
17587586 10.1016/j.bmc.2007.06.016 Kinesin-like protein KIF11 2

Data from ChEMBL 36 via Core Engine