Compound Detail

CHEMBL3360529

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COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360529
Phase	Preclinical
Structure Type	MOL
InChI Key	NUHHWMFKOSLGMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

2.29

ALogP

HBA

HBD

146.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase Mu 2 CHEMBL4589	IC50	8.3	8.3	5.0	1
U2OS CHEMBL615023	IC50	6.3	6.3	500.0	1
Glutathione S-transferase P CHEMBL3902	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase Mu 2	IC50	=	5.0	nM	8.3	Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric...	25462236
U2OS	IC50	=	500.0	nM	6.3	Cytotoxicity against human U2OS cells assessed as cell survival after 48 hrs SRB...	25462236
Glutathione S-transferase P	IC50	=	600.0	nM	6.22	Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric...	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