Compound Detail

CHEMBL544133

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CN(C)CCCOc1cc(O)c2c3c(oc2c1)C(=O)c1ccccc1C3=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL544133
Phase	Preclinical
Structure Type	MOL
InChI Key	SYJCNXGGSZECRD-UHFFFAOYSA-N
Parent Compound	CHEMBL1192830
Active Moiety	CHEMBL1192830

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

3.24

ALogP

HBA

HBD

80.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.35	7.35	45.0	1
Tumor Cell line CHEMBL613974	IC50	7.0	7.0	100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.17	6.17	680.0	1
N592 CHEMBL613969	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	45.0	nM	7.35	Tested for inhibition against human promyelocytic leukemia cells (HL-60 )	8258835
Tumor Cell line	IC50	=	100.0	nM	7.0	Tested for the inhibition of human cancer cell growth (NCI drug-discovery screen...	8258835
N592	IC50	=	680.0	nM	6.17	Cytotoxicity against human small-cell lung cancer (SCLC)	8258835
NON-PROTEIN TARGET	IC50	=	680.0	nM	6.17	Cytotoxicity against human SCLC cells resistant to cisplatin (SCLC/CDDP)	8258835

PubMed	DOI	Target Context	# Activities
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