Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4748062

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748062
Phase Preclinical
Structure Type MOL
InChI Key VCLXKRLFXSDPIT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
3.19
ALogP
9
HBA
1
HBD
145.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O7S
MW 397.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 6.8 6.8 160.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 6.28 6.28 530.0 1
HUVEC
CHEMBL613979
 IC50 6.13 6.13 740.0 1
L02
CHEMBL4296457
 IC50 5.72 5.72 1890.0 1
143B
CHEMBL614508
 IC50 5.55 5.55 2830.0 1
A549
CHEMBL392
 IC50 5.44 5.44 3640.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3650.0 1
HOS
CHEMBL614736
 IC50 5.06 5.06 8740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase Mu 2 IC50 = 160.0 nM 6.8 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Glutathione S-transferase P IC50 = 530.0 nM 6.28 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
HUVEC IC50 = 740.0 nM 6.13 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
L02 IC50 = 1890.0 nM 5.72 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33529017
143B IC50 = 2830.0 nM 5.55 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017
A549 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
Unchecked IC50 = 3650.0 nM 5.44 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
HOS IC50 = 8740.0 nM 5.06 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017

Literature References

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