Compound Detail

CHEMBL2164710

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Cc1nccc2c3ccc(OCc4cccc(F)c4)cc3n(Cc3cccc(F)c3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164710
Phase	Preclinical
Structure Type	MOL
InChI Key	YLPZZFNUBHIQQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

6.40

ALogP

HBA

HBD

27.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.4	5.75	400.0	2
OE33 CHEMBL1075556	IC50	4.8	4.8	16000.0	1
Hs 683 CHEMBL612596	IC50	4.77	4.76	17000.0	2
T98G CHEMBL614775	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	400.0	nM	6.4	Growth inhibition of human U373 cells after 3 days by MTT assay	22770529
NON-PROTEIN TARGET	IC50	=	7900.0	nM	5.1	Growth inhibition of human OE21 cells after 3 days by MTT assay	22770529
OE33	IC50	=	16000.0	nM	4.8	Growth inhibition of human OE33 cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	17000.0	nM	4.77	Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy	25747498
Hs 683	IC50	=	18000.0	nM	4.75	Growth inhibition of human Hs 683 cells after 3 days by MTT assay	22770529
T98G	IC50	=	27000.0	nM	4.57	Growth inhibition of human T98G cells after 3 days by MTT assay	22770529

PubMed	DOI	Target Context	# Activities
22770529	10.1021/jm300542e	NON-PROTEIN TARGET	2
22770529	10.1021/jm300542e	OE33	1
22770529	10.1021/jm300542e	Hs 683	1
22770529	10.1021/jm300542e	T98G	1
25747498	10.1016/j.ejmech.2015.02.044	Hs 683	1

Data from ChEMBL 36 via Core Engine