Compound Detail

CHEMBL2064574

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O=C1c2c(ccc3ccccc23)-n2c1nc1ccccc1c2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064574
Phase	Preclinical
Structure Type	MOL
InChI Key	URYGDNBRLLLDEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

3.08

ALogP

HBA

HBD

52.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	4.61	4.61	24690.0	1
HEK293 CHEMBL614818	IC50	4.59	4.59	25730.0	1
DU-145 CHEMBL613508	IC50	4.56	4.56	27670.0	1
T47D CHEMBL614361	IC50	4.5	4.5	31310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	24690.0	nM	4.61	Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay	22819942
HEK293	IC50	=	25730.0	nM	4.59	Cytotoxicity against human HEK293 cells after 72 hrs by MTT assay	22819942
DU-145	IC50	=	27670.0	nM	4.56	Cytotoxicity against human DU145 cells after 72 hrs by MTT assay	22819942
T47D	IC50	=	31310.0	nM	4.5	Cytotoxicity against human T47D cells after 72 hrs by MTT assay	22819942

PubMed	DOI	Target Context	# Activities
22819942	10.1016/j.bmc.2012.06.034	Unchecked	2
22819942	10.1016/j.bmc.2012.06.034	DNA topoisomerase 2-alpha	1
22819942	10.1016/j.bmc.2012.06.034	T47D	1
22819942	10.1016/j.bmc.2012.06.034	HCT-15	1
22819942	10.1016/j.bmc.2012.06.034	DU-145	1
22819942	10.1016/j.bmc.2012.06.034	HEK293	1

Data from ChEMBL 36 via Core Engine