Compound Detail

CHEMBL4559439

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C[C@](O)(CSc1ccc(F)cc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4559439
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMNFIQHTMVTHHO-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.4

MW (Da)

4.34

ALogP

HBA

HBD

73.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CWR22R CHEMBL612657	IC50	4.77	4.77	17150.0	1
VCaP CHEMBL4296508	IC50	4.74	4.74	18290.0	1
LNCaP CHEMBL612518	IC50	4.6	4.6	25190.0	1
DU-145 CHEMBL613508	IC50	4.55	4.55	28460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CWR22R	IC50	=	17150.0	nM	4.77	Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i...	27131065
VCaP	IC50	=	18290.0	nM	4.74	Antiproliferative activity against human VCaP cells after 96 hrs by propidium io...	27131065
LNCaP	IC50	=	25190.0	nM	4.6	Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i...	27131065
DU-145	IC50	=	28460.0	nM	4.55	Antiproliferative activity against human DU145 cells after 96 hrs by propidium i...	27131065

PubMed	DOI	Target Context	# Activities
27131065	10.1016/j.ejmech.2016.04.052	No relevant target	2
27131065	10.1016/j.ejmech.2016.04.052	CWR22R	1
27131065	10.1016/j.ejmech.2016.04.052	DU-145	1
27131065	10.1016/j.ejmech.2016.04.052	LNCaP	1
27131065	10.1016/j.ejmech.2016.04.052	VCaP	1

Data from ChEMBL 36 via Core Engine