Compound Detail

CHEMBL3360518

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O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360518
Phase	Preclinical
Structure Type	MOL
InChI Key	CYMROBRKOJVEHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.3

MW (Da)

2.91

ALogP

HBA

HBD

119.4

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase Mu 2 CHEMBL4589	IC50	8.0	8.0	10.0	1
Glutathione S-transferase P CHEMBL3902	IC50	6.4	6.4	400.0	1
U2OS CHEMBL615023	IC50	4.76	4.76	17500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase Mu 2	IC50	=	10.0	nM	8.0	Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric...	25462236
Glutathione S-transferase P	IC50	=	400.0	nM	6.4	Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric...	25462236
U2OS	IC50	=	17500.0	nM	4.76	Cytotoxicity against human U2OS cells assessed as cell survival after 48 hrs SRB...	25462236

PubMed	DOI	Target Context	# Activities
25462236	10.1016/j.ejmech.2014.10.033	Glutathione S-transferase P	1
25462236	10.1016/j.ejmech.2014.10.033	Glutathione S-transferase Mu 2	1
25462236	10.1016/j.ejmech.2014.10.033	Unchecked	1
25462236	10.1016/j.ejmech.2014.10.033	No relevant target	1
25462236	10.1016/j.ejmech.2014.10.033	U2OS	1

Data from ChEMBL 36 via Core Engine