Compound Detail

CHEMBL94680

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CNC(=O)OCc1cc2c(c3c1C1NC1C3)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94680
Phase	Preclinical
Structure Type	MOL
InChI Key	NEFOJDBXUULDPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

1.89

ALogP

HBA

HBD

94.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DC3F/AD-II CHEMBL614283	IC50	5.44	5.44	3600.0	1
HL-60 CHEMBL383	IC50	5.22	5.22	6030.0	1
DC3F CHEMBL612702	IC50	4.98	4.98	10400.0	1
SK-BR-3 CHEMBL613834	IC50	4.7	4.7	19900.0	1
833K CHEMBL613103	IC50	4.62	4.62	23900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DC3F/AD-II	IC50	=	3600.0	nM	5.44	Inhibition of cell growth was studied in chinese hamster lung cells resistant to...	8709111
HL-60	IC50	=	6030.0	nM	5.22	Inhibition of cell growth was studied in human promyelocytic leukemic (HL-60) ce...	8709111
DC3F	IC50	=	10400.0	nM	4.98	Inhibition of cell growth was studied in chinese hamster lung cells (DC-3F)	8709111
SK-BR-3	IC50	=	19900.0	nM	4.7	Inhibition of cell growth was studied in human mammary adenocarcinoma (SKBR-3).	8709111
833K	IC50	=	23900.0	nM	4.62	Inhibition of cell growth was studied in human teratocarcinoma (833K).	8709111

PubMed	DOI	Target Context	# Activities
8709111	10.1021/jm950881y	Mus musculus	12
8709111	10.1021/jm950881y	HL-60	1
8709111	10.1021/jm950881y	833K	1
8709111	10.1021/jm950881y	SK-BR-3	1
8709111	10.1021/jm950881y	DC3F	1
8709111	10.1021/jm950881y	DC3F/AD-II	1

Data from ChEMBL 36 via Core Engine