Compound Detail

CHEMBL542725

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CN(C)CCCOc1cc2oc3c(c2cc1Cl)C(=O)c1ccccc1C3=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL542725
Phase	Preclinical
Structure Type	MOL
InChI Key	MUDFHCUFDKOVGR-UHFFFAOYSA-N
Parent Compound	CHEMBL1191606
Active Moiety	CHEMBL1191606

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.8

MW (Da)

4.19

ALogP

HBA

HBD

59.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.82	6.795	150.0	2
HL-60 CHEMBL383	IC50	6.55	6.55	280.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.23	6.23	590.0	1
N592 CHEMBL613969	IC50	6.23	6.23	590.0	1
Tumor Cell line CHEMBL613974	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	150.0	nM	6.82	Tested for inhibition against CEM/MDR (multidrug resistant) cells	8258835
CCRF-CEM	IC50	=	170.0	nM	6.77	Tested for inhibition against CEM cells	8258835
HL-60	IC50	=	280.0	nM	6.55	Tested for inhibition against human promyelocytic leukemia cells (HL-60 )	8258835
N592	IC50	=	590.0	nM	6.23	Cytotoxicity against human small-cell lung cancer (SCLC)	8258835
NON-PROTEIN TARGET	IC50	=	590.0	nM	6.23	Cytotoxicity against human SCLC cells resistant to cisplatin (SCLC/CDDP)	8258835
Tumor Cell line	IC50	=	10000.0	nM	5.0	Tested for the inhibition of human cancer cell growth (NCI drug-discovery screen...	8258835

PubMed	DOI	Target Context	# Activities
8258835	10.1021/jm00077a016	CCRF-CEM	2
8258835	10.1021/jm00077a016	HL-60	1
8258835	10.1021/jm00077a016	N592	1
8258835	10.1021/jm00077a016	NON-PROTEIN TARGET	1
8258835	10.1021/jm00077a016	Tumor Cell line	1
8258835	10.1021/jm00077a016	DNA topoisomerase 2-beta	1

Data from ChEMBL 36 via Core Engine