Compound Detail

CHEMBL447545

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COc1ccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL447545
Phase	Preclinical
Structure Type	MOL
InChI Key	HYJPXOABVACUMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.5

MW (Da)

8.38

ALogP

HBA

HBD

78.5

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.53	7.4267	29.7	3
HCT-116 CHEMBL394	IC50	6.24	6.24	571.2	1
MX1 CHEMBL613704	IC50	5.74	5.74	1810.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	29.7	nM	7.53	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
CCRF-CEM	IC50	=	30.6	nM	7.51	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
CCRF-CEM	IC50	=	57.4	nM	7.24	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
HCT-116	IC50	=	571.2	nM	6.24	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
MX1	IC50	=	1810.4	nM	5.74	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	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