Compound Detail

CHEMBL1911500

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COc1ccc(-c2ncn(C)c2-c2cc(Cl)c(OC)c(OC)c2)cc1F.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911500
Phase	Preclinical
Structure Type	MOL
InChI Key	WXQURXMLEFLCNU-UHFFFAOYSA-N
Parent Compound	CHEMBL1962746
Active Moiety	CHEMBL1962746

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.8

MW (Da)

4.57

ALogP

HBA

HBD

45.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.72	6.72	190.0	1
L929 CHEMBL612267	IC50	6.66	6.66	220.0	1
NHDF CHEMBL614200	IC50	6.62	6.62	240.0	1
ADMET CHEMBL612558	IC50	6.32	6.32	480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	190.0	nM	6.72	Growth inhibition of human KB-3-1 cells after 5 days by MTT assay	21963303
L929	IC50	=	220.0	nM	6.66	Growth inhibition of mouse L929 cells after 5 days by MTT assay	21963303
NHDF	IC50	=	240.0	nM	6.62	Growth inhibition of human NHDF cells after 5 days by MTT assay	21963303
ADMET	IC50	=	480.0	nM	6.32	Growth inhibition of rat kangaroo PtK2 cells after 5 days by MTT assay	21963303

PubMed	DOI	Target Context	# Activities
21963303	10.1016/j.bmcl.2011.09.005	NON-PROTEIN TARGET	2
21963303	10.1016/j.bmcl.2011.09.005	HUVEC	1
21963303	10.1016/j.bmcl.2011.09.005	NHDF	1
21963303	10.1016/j.bmcl.2011.09.005	ADMET	1
21963303	10.1016/j.bmcl.2011.09.005	PC-3	1
21963303	10.1016/j.bmcl.2011.09.005	L929	1

Data from ChEMBL 36 via Core Engine