Compound Detail

CHEMBL499027

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Cc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499027
Phase	Preclinical
Structure Type	MOL
InChI Key	FSYHFOHTQHHFBQ-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 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.85	6.5	141.0	3
MX1 CHEMBL613704	IC50	6.28	6.28	529.0	1
HCT-116 CHEMBL394	IC50	6.09	6.09	815.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	141.0	nM	6.85	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
CCRF-CEM	IC50	=	384.2	nM	6.42	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
MX1	IC50	=	529.0	nM	6.28	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	18450456
CCRF-CEM	IC50	=	593.2	nM	6.23	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	18450456
HCT-116	IC50	=	815.5	nM	6.09	Cytotoxicity against human HCT116 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	2
18450456	10.1016/j.bmc.2008.04.024	Mus musculus	1
18450456	10.1016/j.bmc.2008.04.024	HCT-116	1

Data from ChEMBL 36 via Core Engine