Compound Detail

CHEMBL4751148

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O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(F)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751148
Phase	Preclinical
Structure Type	MOL
InChI Key	PACNFLDARSDPAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

525.0

MW (Da)

5.54

ALogP

HBA

HBD

137.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase Mu 2 CHEMBL4589	IC50	6.33	6.33	470.0	1
HUVEC CHEMBL613979	IC50	5.63	5.63	2320.0	1
HOS CHEMBL614736	IC50	5.55	5.55	2800.0	1
143B CHEMBL614508	IC50	5.52	5.52	2990.0	1
A549 CHEMBL392	IC50	5.49	5.49	3210.0	1
Unchecked CHEMBL612545	IC50	5.38	5.38	4170.0	1
L02 CHEMBL4296457	IC50	5.34	5.34	4570.0	1
Glutathione S-transferase P CHEMBL3902	IC50	5.01	5.01	9850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase Mu 2	IC50	=	470.0	nM	6.33	Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i...	33529017
HUVEC	IC50	=	2320.0	nM	5.63	Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for...	33529017
HOS	IC50	=	2800.0	nM	5.55	Antiproliferative activity against human HOS cells assessed as inhibition of cel...	33529017
143B	IC50	=	2990.0	nM	5.52	Antiproliferative activity against human 143B cells assessed as inhibition of ce...	33529017
A549	IC50	=	3210.0	nM	5.49	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	33529017
Unchecked	IC50	=	4170.0	nM	5.38	Antiproliferative activity against human B16 cells assessed as inhibition of cel...	33529017
L02	IC50	=	4570.0	nM	5.34	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	33529017
Glutathione S-transferase P	IC50	=	9850.0	nM	5.01	Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i...	33529017

PubMed	DOI	Target Context	# Activities
33529017	10.1021/acs.jmedchem.0c02048	Unchecked	2
33529017	10.1021/acs.jmedchem.0c02048	Glutathione S-transferase P	1
33529017	10.1021/acs.jmedchem.0c02048	Glutathione S-transferase Mu 2	1
33529017	10.1021/acs.jmedchem.0c02048	HUVEC	1
33529017	10.1021/acs.jmedchem.0c02048	L02	1
33529017	10.1021/acs.jmedchem.0c02048	A549	1
33529017	10.1021/acs.jmedchem.0c02048	143B	1
33529017	10.1021/acs.jmedchem.0c02048	HOS	1

Data from ChEMBL 36 via Core Engine