Compound Detail

CHEMBL493809

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Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1NC(=O)Nc1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493809
Phase	Preclinical
Structure Type	MOL
InChI Key	AIXRTQCYKKRDNS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.5

MW (Da)

8.37

ALogP

HBA

HBD

69.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.78	7.5733	16.7	3
HCT-116 CHEMBL394	IC50	6.58	6.58	264.5	1
MX1 CHEMBL613704	IC50	6.23	6.23	583.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	16.7	nM	7.78	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
CCRF-CEM	IC50	=	33.4	nM	7.48	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
CCRF-CEM	IC50	=	34.7	nM	7.46	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
HCT-116	IC50	=	264.5	nM	6.58	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
MX1	IC50	=	583.6	nM	6.23	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