Compound Detail

CHEMBL3330510

Enter ChEMBL ID:

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

Cc1cccc(Nc2nc(SCc3cn(Cc4ccccc4Cl)nn3)nc(-c3ccccc3)c2C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330510
Phase	Preclinical
Structure Type	MOL
InChI Key	LYOPPPKNNKZLRZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.0

MW (Da)

6.65

ALogP

HBA

HBD

92.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.87	4.84	13500.0	2
MGC-803 CHEMBL3706566	IC50	4.79	4.79	16150.0	1
MCF7 CHEMBL387	IC50	4.71	4.71	19620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	13500.0	nM	4.87	Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ...	25180925
NON-PROTEIN TARGET	IC50	=	15570.0	nM	4.81	Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a...	25180925
MGC-803	IC50	=	16150.0	nM	4.79	Cytotoxicity against human MGC803 cells assessed as inhibition of proliferation ...	25180925
MCF7	IC50	=	19620.0	nM	4.71	Cytotoxicity against human MCF7 cells assessed as inhibition of proliferation af...	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