Compound Detail

CHEMBL454710

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COc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454710
Phase	Preclinical
Structure Type	MOL
InChI Key	MUXDTSNURGUAQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.5

MW (Da)

8.34

ALogP

HBA

HBD

75.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.96	6.7767	110.0	3
MX1 CHEMBL613704	IC50	6.47	6.47	338.0	1
HCT-116 CHEMBL394	IC50	6.08	6.08	841.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	110.0	nM	6.96	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	19124250
CCRF-CEM	IC50	=	205.0	nM	6.69	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	19124250
CCRF-CEM	IC50	=	210.0	nM	6.68	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	19124250
MX1	IC50	=	338.0	nM	6.47	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	19124250
HCT-116	IC50	=	841.0	nM	6.08	Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay	19124250

PubMed	DOI	Target Context	# Activities
19124250	10.1016/j.bmc.2008.12.022	CCRF-CEM	5
19124250	10.1016/j.bmc.2008.12.022	MX1	1
19124250	10.1016/j.bmc.2008.12.022	HCT-116	1

Data from ChEMBL 36 via Core Engine