Compound Detail

CHEMBL525400

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COc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL525400
Phase	Preclinical
Structure Type	MOL
InChI Key	GQOQMIPQIRMRFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.5

MW (Da)

8.07

ALogP

HBA

HBD

78.5

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.43	7.33	37.5	3
HCT-116 CHEMBL394	IC50	6.3	6.3	495.6	1
MX1 CHEMBL613704	IC50	5.96	5.96	1109.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	37.5	nM	7.43	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
CCRF-CEM	IC50	=	50.4	nM	7.3	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
CCRF-CEM	IC50	=	54.8	nM	7.26	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
HCT-116	IC50	=	495.6	nM	6.3	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
MX1	IC50	=	1109.0	nM	5.96	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