Compound Detail

CHEMBL1911502

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911502
Phase	Preclinical
Structure Type	MOL
InChI Key	YUVODFYOVZUCDQ-UHFFFAOYSA-N
Parent Compound	CHEMBL1962514
Active Moiety	CHEMBL1962514

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.3

MW (Da)

4.52

ALogP

HBA

HBD

45.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L929 CHEMBL612267	IC50	7.4	7.4	40.0	1
NHDF CHEMBL614200	IC50	7.4	7.4	40.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.05	7.05	90.0	1
ADMET CHEMBL612558	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NHDF	IC50	=	40.0	nM	7.4	Growth inhibition of human NHDF cells after 5 days by MTT assay	21963303
L929	IC50	=	40.0	nM	7.4	Growth inhibition of mouse L929 cells after 5 days by MTT assay	21963303
NON-PROTEIN TARGET	IC50	=	90.0	nM	7.05	Growth inhibition of human KB-3-1 cells after 5 days by MTT assay	21963303
ADMET	IC50	=	180.0	nM	6.75	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