Compound Detail

CHEMBL2164403

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Cc1c2c(cc[n+]1CCO)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164403
Phase	Preclinical
Structure Type	MOL
InChI Key	XPIFHWUFLHRFRI-UHFFFAOYSA-M
Parent Compound	CHEMBL2219854
Active Moiety	CHEMBL2219854

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

5.01

ALogP

HBA

HBD

38.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.05	4.825	9000.0	2
Hs 683 CHEMBL612596	IC50	4.51	4.51	31000.0	2
T98G CHEMBL614775	IC50	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	9000.0	nM	5.05	Growth inhibition of human U373 cells after 3 days by MTT assay	22770529
NON-PROTEIN TARGET	IC50	=	25000.0	nM	4.6	Growth inhibition of human OE21 cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	31000.0	nM	4.51	Growth inhibition of human Hs 683 cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	31000.0	nM	4.51	Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy	25747498
T98G	IC50	=	61000.0	nM	4.21	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