Compound Detail

CHEMBL3330508

Enter ChEMBL ID:

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

N#Cc1c(Nc2cccc(Cl)c2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330508
Phase	Preclinical
Structure Type	MOL
InChI Key	UJLANQXVUOQBTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.5

MW (Da)

7.00

ALogP

HBA

HBD

92.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.45	5.03	3590.0	2
MCF7 CHEMBL387	IC50	4.92	4.92	11990.0	1
MGC-803 CHEMBL3706566	IC50	4.8	4.8	15820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3590.0	nM	5.45	Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ...	25180925
MCF7	IC50	=	11990.0	nM	4.92	Cytotoxicity against human MCF7 cells assessed as inhibition of proliferation af...	25180925
MGC-803	IC50	=	15820.0	nM	4.8	Cytotoxicity against human MGC803 cells assessed as inhibition of proliferation ...	25180925
NON-PROTEIN TARGET	IC50	=	24390.0	nM	4.61	Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a...	25180925

PubMed	DOI	Target Context	# Activities
25180925	10.1016/j.ejmech.2014.08.010	NON-PROTEIN TARGET	2
29126726	10.1016/j.ejmech.2017.10.041	SW-620	2
29126726	10.1016/j.ejmech.2017.10.041	SW620/AD300	2
25180925	10.1016/j.ejmech.2014.08.010	MCF7	1
25180925	10.1016/j.ejmech.2014.08.010	MGC-803	1
29126726	10.1016/j.ejmech.2017.10.041	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine