Compound Detail

CHEMBL3605307

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCCN1C(=O)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3605307
Phase	Preclinical
Structure Type	MOL
InChI Key	WXRAWLZOXISXII-ZNYQLVTFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

730.0

MW (Da)

6.97

ALogP

HBA

HBD

80.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.64	5.56	2303.0	3
PC-3 CHEMBL390	IC50	5.62	5.5567	2378.0	3
DU-145 CHEMBL613508	IC50	5.52	5.4633	3050.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	2303.0	nM	5.64	Cytotoxicity against human LNCAP cells after 7 days by MTT assay	26187015
PC-3	IC50	=	2378.0	nM	5.62	Cytotoxicity against human PC3 cells after 7 days by MTT assay	26187015
PC-3	IC50	=	2770.0	nM	5.56	Cytotoxicity against human PC3 cells after 5 days by MTT assay	26187015
LNCaP	IC50	=	2801.0	nM	5.55	Cytotoxicity against human LNCAP cells after 5 days by MTT assay	26187015
DU-145	IC50	=	3050.0	nM	5.52	Cytotoxicity against human DU145 cells after 7 days by MTT assay	26187015
LNCaP	IC50	=	3221.0	nM	5.49	Cytotoxicity against human LNCAP cells after 3 days by MTT assay	26187015
PC-3	IC50	=	3207.0	nM	5.49	Cytotoxicity against human PC3 cells after 3 days by MTT assay	26187015
DU-145	IC50	=	3575.0	nM	5.45	Cytotoxicity against human DU145 cells after 5 days by MTT assay	26187015
DU-145	IC50	=	3809.0	nM	5.42	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	LNCaP	3
26187015	10.1016/j.bmc.2015.06.072	PC-3	3
26187015	10.1016/j.bmc.2015.06.072	DU-145	3

Data from ChEMBL 36 via Core Engine