Compound Detail

CHEMBL125360

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O=C(CCc1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125360
Phase	Preclinical
Structure Type	MOL
InChI Key	JVFZUBWCNVBIIU-KNTRCKAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.4

MW (Da)

4.75

ALogP

HBA

HBD

43.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	4.66	4.66	21900.0	1
MOLT-4 CHEMBL614177	IC50	4.51	4.51	31100.0	1
CCRF-CEM CHEMBL382	IC50	4.46	4.46	34400.0	1
L1210 CHEMBL386	IC50	4.28	4.28	52400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	21900.0	nM	4.66	Concentration required to inhibit 50% of cell growth on murine P388 D1 cells.	11052798
MOLT-4	IC50	=	31100.0	nM	4.51	Concentration required to inhibit 50% of cell growth on human Molt 4/C8 cells.	11052798
CCRF-CEM	IC50	=	34400.0	nM	4.46	Concentration required to inhibit 50% of cell growth on CEM lymphocytes.	11052798
L1210	IC50	=	52400.0	nM	4.28	Concentration required to inhibit 50% of cell growth on murine L1210 cells.	11052798

PubMed	DOI	Target Context	# Activities
11052798	10.1021/jm000058o	P388	1
11052798	10.1021/jm000058o	L1210	1
11052798	10.1021/jm000058o	MOLT-4	1
11052798	10.1021/jm000058o	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine