Compound Detail

CHEMBL443720

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Cc1cccc2c(Nc3cc(CO)cc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)c3)c3ccccc3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL443720
Phase	Preclinical
Structure Type	MOL
InChI Key	VAHBADJOPVCWIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

588.5

MW (Da)

7.86

ALogP

HBA

HBD

89.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	7.51	6.5567	31.1	3
MX1 CHEMBL613704	IC50	6.9	6.9	124.7	1
HCT-116 CHEMBL394	IC50	6.58	6.58	262.6	1

Parameter	Value	Units	Species
T1/2	1416.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	31.1	nM	7.51	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	18450456
MX1	IC50	=	124.7	nM	6.9	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	18450456
HCT-116	IC50	=	262.6	nM	6.58	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	18450456
CCRF-CEM	IC50	=	393.5	nM	6.41	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	18450456
CCRF-CEM	IC50	=	1789.0	nM	5.75	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	2
18450456	10.1016/j.bmc.2008.04.024	No relevant target	1
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