Compound Detail

CHEMBL3605306

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CCOC(=O)c1ccc(NC(=O)CSC(=S)N2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]2C[C@H]3c4cc(OC)c(OC)cc4CCN3C[C@@H]2CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3605306
Phase	Preclinical
Structure Type	MOL
InChI Key	QSJMUQGGFZTVCO-DEOZDEAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

762.0

MW (Da)

7.49

ALogP

HBA

HBD

98.8

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.78	5.56	1656.0	3
PC-3 CHEMBL390	IC50	5.72	5.55	1902.0	3
DU-145 CHEMBL613508	IC50	5.61	5.48	2467.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	1656.0	nM	5.78	Cytotoxicity against human LNCAP cells after 7 days by MTT assay	26187015
PC-3	IC50	=	1902.0	nM	5.72	Cytotoxicity against human PC3 cells after 7 days by MTT assay	26187015
DU-145	IC50	=	2467.0	nM	5.61	Cytotoxicity against human DU145 cells after 7 days by MTT assay	26187015
LNCaP	IC50	=	2717.0	nM	5.57	Cytotoxicity against human LNCAP cells after 5 days by MTT assay	26187015
PC-3	IC50	=	2706.0	nM	5.57	Cytotoxicity against human PC3 cells after 5 days by MTT assay	26187015
DU-145	IC50	=	2898.0	nM	5.54	Cytotoxicity against human DU145 cells after 5 days by MTT assay	26187015
PC-3	IC50	=	4363.0	nM	5.36	Cytotoxicity against human PC3 cells after 3 days by MTT assay	26187015
LNCaP	IC50	=	4667.0	nM	5.33	Cytotoxicity against human LNCAP cells after 3 days by MTT assay	26187015
DU-145	IC50	=	5157.0	nM	5.29	Cytotoxicity against human DU145 cells after 3 days by MTT assay	26187015

PubMed	DOI	Target Context	# Activities
26187015	10.1016/j.bmc.2015.06.072	PC-3	3
26187015	10.1016/j.bmc.2015.06.072	LNCaP	3
26187015	10.1016/j.bmc.2015.06.072	DU-145	3

Data from ChEMBL 36 via Core Engine