Compound Detail

CHEMBL2164705

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Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164705
Phase	Preclinical
Structure Type	MOL
InChI Key	BKJRAVOKCBMHTR-UHFFFAOYSA-M
Parent Compound	CHEMBL2219852
Active Moiety	CHEMBL2219852

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

6.91

ALogP

HBA

HBD

18.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.42	6.42	380.0	1
Hs 683 CHEMBL612596	IC50	6.33	5.92	470.0	2
T98G CHEMBL614775	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	380.0	nM	6.42	Growth inhibition of human U373 cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	470.0	nM	6.33	Growth inhibition of human Hs 683 cells after 3 days by MTT assay	22770529
T98G	IC50	=	600.0	nM	6.22	Growth inhibition of human T98G cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	3100.0	nM	5.51	Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy	25747498

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