Compound Detail

CHEMBL3786299

Enter ChEMBL ID:

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

Cc1ccc(S(=O)(=O)/N=C(\N)CCNC2=CC(=O)c3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786299
Phase	Preclinical
Structure Type	MOL
InChI Key	HQLCETFEOLYBCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

1.98

ALogP

HBA

HBD

118.7

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.73	4.73	18620.0	1
HeLa CHEMBL399	IC50	4.61	4.61	24580.0	1
A549 CHEMBL392	IC50	4.58	4.58	26610.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.51	4.51	30870.0	1
HEK293 CHEMBL614818	IC50	4.2	4.2	63090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	18620.0	nM	4.73	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	26948541
HeLa	IC50	=	24580.0	nM	4.61	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	26948541
A549	IC50	=	26610.0	nM	4.58	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	26948541
NON-PROTEIN TARGET	IC50	=	30870.0	nM	4.51	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	26948541
HEK293	IC50	=	63090.0	nM	4.2	Cytotoxicity against HEK293 cells after 48 hrs by MTT assay	26948541

PubMed	DOI	Target Context	# Activities
26948541	10.1016/j.bmcl.2016.02.071	HeLa	1
26948541	10.1016/j.bmcl.2016.02.071	MCF7	1
26948541	10.1016/j.bmcl.2016.02.071	A549	1
26948541	10.1016/j.bmcl.2016.02.071	NON-PROTEIN TARGET	1
26948541	10.1016/j.bmcl.2016.02.071	HEK293	1

Data from ChEMBL 36 via Core Engine