Compound Detail

CHEMBL334725

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OCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL334725
Phase	Preclinical
Structure Type	MOL
InChI Key	FEBXWZBUKABMBA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.3

MW (Da)

0.83

ALogP

HBA

HBD

109.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.91	4.91	12200.0	1
NCI-H69 CHEMBL614805	IC50	4.89	4.89	12800.0	1
PC-6 CHEMBL614235	IC50	4.53	4.53	29500.0	1
L1210 CHEMBL386	IC50	4.26	4.26	55100.0	1

Parameter	Value	Units	Species
T1/2	11.5	hr	-
T1/2	1.0	hr	-
T1/2	85.0	hr	-
T1/2	95.0	hr	-
T1/2	50.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	12200.0	nM	4.91	In vitro cytotoxicity against walker rat carcinoma 256 cell lines	8277501
NCI-H69	IC50	=	12800.0	nM	4.89	In vitro cytotoxicity against human small cell lung cancer H69 cell lines	8277501
PC-6	IC50	=	29500.0	nM	4.53	In vitro cytotoxicity against PC6 murine plasmacytoma cell lines	8277501
L1210	IC50	=	55100.0	nM	4.26	In vitro cytotoxicity against L1210 murine lymphocytic leukemia cell lines	8277501

PubMed	DOI	Target Context	# Activities
8277501	10.1021/jm00078a008	ADMET	5
8277501	10.1021/jm00078a008	NON-PROTEIN TARGET	1
8277501	10.1021/jm00078a008	PC-6	1
8277501	10.1021/jm00078a008	NCI-H69	1
8277501	10.1021/jm00078a008	L1210	1
8277501	10.1021/jm00078a008	No relevant target	1

Data from ChEMBL 36 via Core Engine