Compound Detail

CHEMBL2164402

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164402
Phase	Preclinical
Structure Type	MOL
InChI Key	LORBSHDWYPHBDQ-UHFFFAOYSA-M
Parent Compound	CHEMBL2219935
Active Moiety	CHEMBL2219935

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

7.06

ALogP

HBA

HBD

18.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hs 683 CHEMBL612596	IC50	6.43	6.415	370.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.41	6.355	390.0	2
T98G CHEMBL614775	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hs 683	IC50	=	370.0	nM	6.43	Growth inhibition of human Hs 683 cells after 3 days by MTT assay	22770529
NON-PROTEIN TARGET	IC50	=	390.0	nM	6.41	Growth inhibition of human U373 cells after 3 days by MTT assay	22770529
Hs 683	IC50	=	400.0	nM	6.4	Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy	25747498
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Growth inhibition of human OE21 cells after 3 days by MTT assay	22770529
T98G	IC50	=	1200.0	nM	5.92	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