Compound Detail

CHEMBL333416

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COc1ccc(CCN2CCC[C@H]2COC(c2ccccc2)c2ccc(F)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333416
Phase	Preclinical
Structure Type	MOL
InChI Key	OAIPEBVIVGXXCA-PVCWFJFTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

5.65

ALogP

HBA

HBD

21.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.7	5.35	2000.0	2
Jurkat CHEMBL397	IC50	5.52	5.205	3000.0	2
MDA-MB-361 CHEMBL614129	IC50	4.85	4.775	14000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	2000.0	nM	5.7	Inhibition of cellular proliferation in LNCaP (prostate).	15203145
Jurkat	IC50	=	3000.0	nM	5.52	Inhibition of calcium influx in jurkat (T cells).	15203145
LNCaP	IC50	=	10000.0	nM	5.0	Inhibition of calcium influx in LNCaP (prostate).	15203145
Jurkat	IC50	=	13000.0	nM	4.89	Inhibition of cellular proliferation in jurkat (T cells).	15203145
MDA-MB-361	IC50	=	14000.0	nM	4.85	Inhibition of cellular proliferation in MDA-361 (breast) tumor cells.	15203145
MDA-MB-361	IC50	=	20000.0	nM	4.7	Inhibition of calcium influx in MDA-361 (breast) tumor cells.	15203145

PubMed	DOI	Target Context	# Activities
15203145	10.1016/j.bmcl.2004.05.011	Jurkat	2
15203145	10.1016/j.bmcl.2004.05.011	LNCaP	2
15203145	10.1016/j.bmcl.2004.05.011	MDA-MB-361	2

Data from ChEMBL 36 via Core Engine