Compound Detail

CHEMBL4580562

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CC(O)(CSc1cc(C(F)(F)F)ccn1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580562
Phase	Preclinical
Structure Type	MOL
InChI Key	DOYCDSAYUMGNRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.4

MW (Da)

4.51

ALogP

HBA

HBD

105.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.26	5.26	5520.0	1
CWR22R CHEMBL612657	IC50	4.94	4.94	11520.0	1
DU-145 CHEMBL613508	IC50	4.85	4.85	14030.0	1
VCaP CHEMBL4296508	IC50	4.76	4.76	17360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	5520.0	nM	5.26	Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i...	27131065
CWR22R	IC50	=	11520.0	nM	4.94	Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i...	27131065
DU-145	IC50	=	14030.0	nM	4.85	Antiproliferative activity against human DU145 cells after 96 hrs by propidium i...	27131065
VCaP	IC50	=	17360.0	nM	4.76	Antiproliferative activity against human VCaP cells after 96 hrs by propidium io...	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