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Compound Detail

CHEMBL4757112

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O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757112
Phase Preclinical
Structure Type MOL
InChI Key QZPUQDCREFCVGI-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

540.5
MW (Da)
5.76
ALogP
9
HBA
1
HBD
137.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N4O6S
MW 540.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.51

Activity Summary

IC50 8 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 7.05 7.05 90.0 1
Unchecked
CHEMBL612545
 IC50 5.95 5.95 1120.0 1
HUVEC
CHEMBL613979
 IC50 5.86 5.86 1390.0 1
143B
CHEMBL614508
 IC50 5.68 5.68 2100.0 1
HOS
CHEMBL614736
 IC50 5.5 5.5 3200.0 1
A549
CHEMBL392
 IC50 5.4 5.4 4020.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 5.3 5.3 5050.0 1
L02
CHEMBL4296457
 IC50 5.3 5.3 5010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase Mu 2 IC50 = 90.0 nM 7.05 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Unchecked IC50 = 1120.0 nM 5.95 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
HUVEC IC50 = 1390.0 nM 5.86 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
143B IC50 = 2100.0 nM 5.68 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017
HOS IC50 = 3200.0 nM 5.5 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017
A549 IC50 = 4020.0 nM 5.4 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
Glutathione S-transferase P IC50 = 5050.0 nM 5.3 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
L02 IC50 = 5010.0 nM 5.3 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 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