Compound Detail

CHEMBL209857

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CC1(C)CC(NC(=O)Nc2ccccc2Cl)c2cc(Br)ccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL209857
Phase	Preclinical
Structure Type	MOL
InChI Key	GZJQSNLEMHHIIP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.7

MW (Da)

5.53

ALogP

HBA

HBD

50.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T98G CHEMBL614775	IC50	4.96	4.96	11000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.72	4.69	19000.0	2
B16-F10 CHEMBL612656	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T98G	IC50	=	11000.0	nM	4.96	Growth inhibition of human T98G cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	19000.0	nM	4.72	Growth inhibition of human U373 cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	22000.0	nM	4.66	Growth inhibition of human Hs683 cells after 72 hrs by MTT assay	22809560
B16-F10	IC50	=	22000.0	nM	4.66	Growth inhibition of mouse B16F10 cells after 72 hrs by MTT assay	22809560

PubMed	DOI	Target Context	# Activities
22809560	10.1016/j.ejmech.2012.06.050	Unchecked	3
22809560	10.1016/j.ejmech.2012.06.050	NON-PROTEIN TARGET	3
22809560	10.1016/j.ejmech.2012.06.050	T98G	2
16854075	10.1021/jm060161z	Rattus norvegicus	1
16854075	10.1021/jm060161z	Pancreatic beta cell	1
22809560	10.1016/j.ejmech.2012.06.050	Molecular identity unknown	1
22809560	10.1016/j.ejmech.2012.06.050	B16-F10	1
22809560	10.1016/j.ejmech.2012.06.050	Hs 683	1

Data from ChEMBL 36 via Core Engine