Compound Detail

CHEMBL9330

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COc1ccc(CCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL9330
Phase	Preclinical
Structure Type	MOL
InChI Key	DZKOTCLZXYNJGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.6

MW (Da)

5.76

ALogP

HBA

HBD

21.7

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-cell line CHEMBL614685	IC50	5.54	5.54	2900.0	1
LNCaP CHEMBL612518	IC50	5.3	5.06	5000.0	2
Jurkat CHEMBL397	IC50	5.08	4.89	8300.0	2
MDA-MB-361 CHEMBL614129	IC50	5.0	4.76	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-cell line	IC50	=	2900.0	nM	5.54	In vitro inhibitory potency against human T-cells Rb efflux	-
LNCaP	IC50	=	5000.0	nM	5.3	Inhibition of cellular proliferation in LNCaP (prostate).	15203145
Jurkat	IC50	=	8300.0	nM	5.08	Inhibition of cellular proliferation in jurkat (T cells).	15203145
MDA-MB-361	IC50	=	10000.0	nM	5.0	Inhibition of cellular proliferation in MDA-361 (breast) tumor cells.	15203145
LNCaP	IC50	=	15000.0	nM	4.82	Inhibition of calcium influx in LNCaP (prostate).	15203145
Jurkat	IC50	=	20000.0	nM	4.7	Inhibition of calcium influx in jurkat (T cells).	15203145
MDA-MB-361	IC50	=	30000.0	nM	4.52	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
-	10.1016/S0960-894X(97)00163-7	T-cell line	1

Data from ChEMBL 36 via Core Engine