Compound Detail

CHEMBL2403603

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COC1(C)OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2403603
Phase	Preclinical
Structure Type	MOL
InChI Key	BLLSWSNQQQMMQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.9

MW (Da)

3.57

ALogP

HBA

HBD

69.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.29	5.0933	5090.0	3
Prostaglandin G/H synthase 2 CHEMBL4102	IC50	4.92	4.92	12100.0	1
DU-145 CHEMBL613508	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	5090.0	nM	5.29	Antiproliferative activity against human PC3 cells expressing SKP2 after 72 hrs ...	23735281
PC-3	IC50	=	5170.0	nM	5.29	Antiproliferative activity against human PC3 cells expressing PCDNA after 72 hrs...	23735281
Prostaglandin G/H synthase 2	IC50	=	12100.0	nM	4.92	Inhibition of ovine COX-2 assessed as using arachidonic acid as substrate preinc...	23735281
PC-3	IC50	=	20000.0	nM	4.7	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	23735281
DU-145	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay	23735281

PubMed	DOI	Target Context	# Activities
23735281	10.1016/j.ejmech.2013.04.062	DU-145	13
23735281	10.1016/j.ejmech.2013.04.062	PC-3	3
23735281	10.1016/j.ejmech.2013.04.062	Prostaglandin G/H synthase 2	2
23735281	10.1016/j.ejmech.2013.04.062	Prostaglandin G/H synthase 1	1

Data from ChEMBL 36 via Core Engine