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Compound Detail

CHEMBL236179

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CC(=O)SCCOCCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236179
Phase Preclinical
Structure Type MOL
InChI Key KAZDZCIFFONHMQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
2.02
ALogP
7
HBA
3
HBD
96.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O5S2
MW 410.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 IC50 5.35 5.145 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kinesin-like protein KIF11 IC50 = 4500.0 nM 5.35 Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs 17587586
Kinesin-like protein KIF11 IC50 = 11500.0 nM 4.94 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