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Compound Detail

CHEMBL4743025

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

Basic Information

ChEMBL ID CHEMBL4743025
Phase Preclinical
Structure Type MOL
InChI Key SJMMUCJEOWHHJD-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

551.4
MW (Da)
5.51
ALogP
9
HBA
1
HBD
137.5
PSA (Ų)
0.10
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 C22H23BrN4O6S
MW 551.42
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.79 5.79 1610.0 1
HOS
CHEMBL614736
 IC50 5.67 5.67 2160.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2640.0 1
143B
CHEMBL614508
 IC50 5.57 5.57 2710.0 1
A549
CHEMBL392
 IC50 5.48 5.48 3340.0 1
L02
CHEMBL4296457
 IC50 5.36 5.36 4330.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 5.29 5.29 5090.0 1
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 1610.0 nM 5.79 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
HOS IC50 = 2160.0 nM 5.67 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017
Unchecked IC50 = 2640.0 nM 5.58 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
143B IC50 = 2710.0 nM 5.57 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017
A549 IC50 = 3340.0 nM 5.48 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
L02 IC50 = 4330.0 nM 5.36 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33529017
Glutathione S-transferase P IC50 = 5090.0 nM 5.29 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Glutathione S-transferase Mu 2 IC50 = 32000.0 nM 4.5 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 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