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Compound Detail

CHEMBL454419

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O=C(Cn1cnc2ccccc21)NC(O)c1ccc([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454419
Phase Preclinical
Structure Type MOL
InChI Key KCXWDZYHSXIASG-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
1.81
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N4O4S
MW 332.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.87

Activity Summary

IC50 12 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RT-4
CHEMBL614884
 IC50 5.53 5.53 2960.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.13 4.6633 7460.0 3
DAN-G
CHEMBL614033
 IC50 5.02 5.02 9600.0 1
SISO
CHEMBL613527
 IC50 4.93 4.93 11740.0 1
MCF7
CHEMBL387
 IC50 4.88 4.88 13110.0 1
RT-112
CHEMBL614145
 IC50 4.86 4.86 13700.0 1
YAPC
CHEMBL612815
 IC50 4.65 4.65 22400.0 1
5637
CHEMBL612565
 IC50 4.47 4.47 33700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RT-4 IC50 = 2960.0 nM 5.53 Cytotoxicity against human RT4 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 7460.0 nM 5.13 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 9600.0 nM 5.02 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 11740.0 nM 4.93 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 13110.0 nM 4.88 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 13700.0 nM 4.86 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 22400.0 nM 4.65 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 24200.0 nM 4.62 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 33700.0 nM 4.47 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 57400.0 nM 4.24 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237

Literature References

PubMed DOI Target Context # Activities
18187237 10.1016/j.ejmech.2007.11.017 NON-PROTEIN TARGET 3
18187237 10.1016/j.ejmech.2007.11.017 RT-4 1
18187237 10.1016/j.ejmech.2007.11.017 RT-112 1
18187237 10.1016/j.ejmech.2007.11.017 5637 1
18187237 10.1016/j.ejmech.2007.11.017 KYSE-510 1
18187237 10.1016/j.ejmech.2007.11.017 YAPC 1
18187237 10.1016/j.ejmech.2007.11.017 DAN-G 1
18187237 10.1016/j.ejmech.2007.11.017 SISO 1
18187237 10.1016/j.ejmech.2007.11.017 MCF7 1
18187237 10.1016/j.ejmech.2007.11.017 A-427 1

Data from ChEMBL 36 via Core Engine