Compound Detail

CHEMBL452048

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Cc1ccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452048
Phase	Preclinical
Structure Type	MOL
InChI Key	OZPXUVAZGOYWEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

686.7

MW (Da)

7.97

ALogP

HBA

HBD

101.6

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.92	7.0633	11.9	3
HCT-116 CHEMBL394	IC50	7.22	7.22	60.0	1
MX1 CHEMBL613704	IC50	7.22	7.22	60.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	11.9	nM	7.92	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
MX1	IC50	=	60.1	nM	7.22	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	18450456
HCT-116	IC50	=	60.0	nM	7.22	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
CCRF-CEM	IC50	=	175.7	nM	6.75	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
CCRF-CEM	IC50	=	303.1	nM	6.52	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456

PubMed	DOI	Target Context	# Activities
18450456	10.1016/j.bmc.2008.04.024	CCRF-CEM	5
18450456	10.1016/j.bmc.2008.04.024	MX1	1
18450456	10.1016/j.bmc.2008.04.024	HCT-116	1

Data from ChEMBL 36 via Core Engine