Compound Detail

CHEMBL412132

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N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412132
Phase	Preclinical
Structure Type	MOL
InChI Key	CZMPYTSSFVPFPE-FQEVSTJZSA-N

NSC-126217

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.4

MW (Da)

4.89

ALogP

HBA

HBD

63.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.51

IC50 1 meas. best 7.57

Ki 1 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	7.57	7.57	26.8	1
Kinesin-like protein KIF11 CHEMBL4581	Ki	6.6	6.6	250.0	1
HeLa CHEMBL399	EC50	6.51	6.43	310.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	26.8	nM	7.57	Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase act...	21344920
Kinesin-like protein KIF11	Ki	=	250.0	nM	6.6	Inhibition of human Eg5 basal ATPase activity	18266314
HeLa	EC50	=	310.0	nM	6.51	Induction of mitotic arrest in human HeLa cells assessed as monoastral spindle f...	18266314
HeLa	EC50	=	450.0	nM	6.35	Induction of mitotic arrest in human HeLa cells after 24 hrs	18266314

PubMed	DOI	Target Context	# Activities
21344920	10.1021/jm100991m	NON-PROTEIN TARGET	6
18266314	10.1021/jm070606z	HeLa	5
21344920	10.1021/jm100991m	LLC-PK1	3
21344920	10.1021/jm100991m	Kinesin-like protein KIF11	2
22280819	10.1016/j.ejmech.2012.01.010	Hepatitis C virus	2
18266314	10.1021/jm070606z	Kinesin-like protein KIF11	1
21344920	10.1021/jm100991m	MDCK-II	1

Data from ChEMBL 36 via Core Engine