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Compound Detail

CHEMBL4777228

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COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777228
Phase Preclinical
Structure Type MOL
InChI Key NCEDYFMRNYLPEZ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.75
ALogP
10
HBA
1
HBD
146.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O7S
MW 502.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutathione S-transferase Mu 2
CHEMBL4589
 IC50 6.89 6.89 130.0 1
Glutathione S-transferase P
CHEMBL3902
 IC50 6.38 6.38 420.0 1
HUVEC
CHEMBL613979
 IC50 5.8 5.8 1590.0 1
HOS
CHEMBL614736
 IC50 5.75 5.75 1800.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2870.0 1
143B
CHEMBL614508
 IC50 5.51 5.51 3060.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6480.0 1
L02
CHEMBL4296457
 IC50 5.09 5.09 8170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutathione S-transferase Mu 2 IC50 = 130.0 nM 6.89 Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
Glutathione S-transferase P IC50 = 420.0 nM 6.38 Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate i... 33529017
HUVEC IC50 = 1590.0 nM 5.8 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 33529017
HOS IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 33529017
Unchecked IC50 = 2870.0 nM 5.54 Antiproliferative activity against human B16 cells assessed as inhibition of cel... 33529017
143B IC50 = 3060.0 nM 5.51 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 33529017
A549 IC50 = 6480.0 nM 5.19 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33529017
L02 IC50 = 8170.0 nM 5.09 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