Compound Detail

CHEMBL2316626

Enter ChEMBL ID:

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

COc1ccc(CCc2cccc3c(=O)c4ccccc4[nH]c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316626
Phase	Preclinical
Structure Type	MOL
InChI Key	ACDIXJCHQOMRJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

4.48

ALogP

HBA

HBD

42.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CAL-33 CHEMBL1075409	IC50	7.43	7.43	37.0	1
DU-145 CHEMBL613508	IC50	7.3	7.3	50.0	1
HT-29 CHEMBL384	IC50	7.29	7.29	51.0	1
HL-60 CHEMBL383	IC50	7.0	7.0	100.0	1
PC-3 CHEMBL390	IC50	6.12	6.12	750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CAL-33	IC50	=	37.0	nM	7.43	Antiproliferative activity against human CAL33 cells after 72 hrs by MTT assay	23202849
DU-145	IC50	=	50.0	nM	7.3	Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay	23202849
HT-29	IC50	=	51.0	nM	7.29	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	23202849
HL-60	IC50	=	100.0	nM	7.0	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	23202849
PC-3	IC50	=	750.0	nM	6.12	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	23202849

PubMed	DOI	Target Context	# Activities
23202849	10.1016/j.ejmech.2012.10.051	HL-60	9
23202849	10.1016/j.ejmech.2012.10.051	HT-29	9
23202849	10.1016/j.ejmech.2012.10.051	CAL-33	9
23202849	10.1016/j.ejmech.2012.10.051	DNA topoisomerase 2-alpha	1
23202849	10.1016/j.ejmech.2012.10.051	DNA topoisomerase 1	1
23202849	10.1016/j.ejmech.2012.10.051	DU-145	1
23202849	10.1016/j.ejmech.2012.10.051	PC-3	1
23202849	10.1016/j.ejmech.2012.10.051	Unchecked	1

Data from ChEMBL 36 via Core Engine