Compound Detail

CHEMBL3330558

Enter ChEMBL ID:

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

Cc1ccc(Nc2nc(SCc3cn(Cc4ccc(F)cc4)nn3)nc(-c3ccccc3)c2C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3330558
Phase	Preclinical
Structure Type	MOL
InChI Key	KUIVTZGUGXPANE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

6.14

ALogP

HBA

HBD

92.3

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	4.945	3040.0	2
SW-620 CHEMBL612262	IC50	4.64	4.64	22820.0	1
MCF7 CHEMBL387	IC50	4.29	4.29	51100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3040.0	nM	5.52	Cytotoxicity against mouse B16F10 cells assessed as inhibition of proliferation ...	25180925
SW-620	IC50	=	22820.0	nM	4.64	Cytotoxicity against human SW620 cells by MTT assay	29126726
NON-PROTEIN TARGET	IC50	=	42730.0	nM	4.37	Cytotoxicity against human EC109 cells assessed as inhibition of proliferation a...	25180925
MCF7	IC50	=	51100.0	nM	4.29	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