Compound Detail

CHEMBL514635

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Cc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1NC(=O)Oc1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514635
Phase	Preclinical
Structure Type	MOL
InChI Key	RIBPVDKBHCEQFB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

573.5

MW (Da)

8.64

ALogP

HBA

HBD

66.5

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.88	6.8167	132.0	3
MX1 CHEMBL613704	IC50	6.54	6.54	286.0	1
HCT-116 CHEMBL394	IC50	6.22	6.22	607.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	132.0	nM	6.88	Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay	19124250
CCRF-CEM	IC50	=	157.0	nM	6.8	Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ...	19124250
CCRF-CEM	IC50	=	169.0	nM	6.77	Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as...	19124250
MX1	IC50	=	286.0	nM	6.54	Cytotoxicity against human MX1 cells after 72 hrs by SRB assay	19124250
HCT-116	IC50	=	607.0	nM	6.22	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	5
19124250	10.1016/j.bmc.2008.12.022	HCT-116	2
19124250	10.1016/j.bmc.2008.12.022	Mus musculus	1

Data from ChEMBL 36 via Core Engine