Compound Detail

CHEMBL3115526

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CC1=NN(C(=O)CSc2ccccc2)[C@@H](c2cc(Br)cc(Br)c2O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3115526
Phase	Preclinical
Structure Type	MOL
InChI Key	AUBZOHFKHXWKIF-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.2

MW (Da)

5.36

ALogP

HBA

HBD

52.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.99	4.99	10350.0	1
MGC-803 CHEMBL3706566	IC50	4.9	4.9	12650.0	1
Bcap37 CHEMBL613842	IC50	4.88	4.88	13070.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.62	4.62	24140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	10350.0	nM	4.99	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	24119869
MGC-803	IC50	=	12650.0	nM	4.9	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	24119869
Bcap37	IC50	=	13070.0	nM	4.88	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	24119869
NON-PROTEIN TARGET	IC50	=	24140.0	nM	4.62	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	24119869

PubMed	DOI	Target Context	# Activities
24119869	10.1016/j.ejmech.2013.06.014	HepG2	1
24119869	10.1016/j.ejmech.2013.06.014	Bcap37	1
24119869	10.1016/j.ejmech.2013.06.014	MGC-803	1
24119869	10.1016/j.ejmech.2013.06.014	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine