Compound Detail

CHEMBL232728

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COC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL232728
Phase	Preclinical
Structure Type	MOL
InChI Key	DXUZZMIANHJYIU-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.5

MW (Da)

4.21

ALogP

HBA

HBD

52.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.76

EC50 1 meas. best 5.97

Ki 1 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	Ki	6.92	6.92	120.0	1
HeLa CHEMBL399	EC50	5.97	5.97	1080.0	1
HeLa CHEMBL399	IC50	5.76	5.76	1720.0	1
Kinesin-like protein KIF11 CHEMBL4581	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	Ki	=	120.0	nM	6.92	Inhibition of human Eg5 basal ATPase activity	18266314
HeLa	EC50	=	1080.0	nM	5.97	Induction of mitotic arrest in human HeLa cells assessed as monoastral spindle f...	18266314
HeLa	IC50	=	1720.0	nM	5.76	Cytotoxic activity against HeLa cells	17524640
Kinesin-like protein KIF11	IC50	=	5800.0	nM	5.24	Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay	17524640

PubMed	DOI	Target Context	# Activities
18266314	10.1021/jm070606z	HeLa	3
17524640	10.1016/j.bmcl.2007.04.101	HeLa	2
17524640	10.1016/j.bmcl.2007.04.101	Kinesin-like protein KIF11	1
18266314	10.1021/jm070606z	Kinesin-like protein KIF11	1

Data from ChEMBL 36 via Core Engine