Compound Detail

CHEMBL3787501

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787501
Phase	Preclinical
Structure Type	MOL
InChI Key	XRXIUYJHZCOHBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

3.02

ALogP

HBA

HBD

104.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.78	4.78	16510.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.54	4.54	28500.0	1
HeLa CHEMBL399	IC50	4.52	4.52	30190.0	1
A549 CHEMBL392	IC50	4.35	4.35	44270.0	1
HEK293 CHEMBL614818	IC50	4.14	4.14	71640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	16510.0	nM	4.78	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	26948541
NON-PROTEIN TARGET	IC50	=	28500.0	nM	4.54	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	26948541
HeLa	IC50	=	30190.0	nM	4.52	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	26948541
A549	IC50	=	44270.0	nM	4.35	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	26948541
HEK293	IC50	=	71640.0	nM	4.14	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