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Compound Detail

CHEMBL4797471

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O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)NCCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797471
Phase Preclinical
Structure Type MOL
InChI Key UFHFXVAGMNQCFF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
3.32
ALogP
10
HBA
1
HBD
140.7
PSA (Ų)
0.13
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N5O6S
MW 493.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 6.7 6.7 200.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 6.34 6.34 460.0 1
A549
CHEMBL392
 IC50 5.49 5.49 3240.0 1
HOS
CHEMBL614736
 IC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3500.0 1
143B
CHEMBL614508
 IC50 5.25 5.25 5580.0 1
HUVEC
CHEMBL613979
 IC50 5.22 5.22 6070.0 1
L02
CHEMBL4296457
 IC50 5.18 5.18 6580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase Mu 2 IC50 = 200.0 nM 6.7 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Glutathione S-transferase P IC50 = 460.0 nM 6.34 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
A549 IC50 = 3240.0 nM 5.49 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
HOS IC50 = 3300.0 nM 5.48 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017
Unchecked IC50 = 3500.0 nM 5.46 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
143B IC50 = 5580.0 nM 5.25 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017
HUVEC IC50 = 6070.0 nM 5.22 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
L02 IC50 = 6580.0 nM 5.18 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 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 No relevant target 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