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Compound Detail

CHEMBL454418

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O=C(Cn1cnc2ccccc21)NC(O)c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454418
Phase Preclinical
Structure Type MOL
InChI Key KFKIIAOVJGRNFB-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.34
ALogP
7
HBA
2
HBD
123.4
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 C14H12N4O5
MW 316.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.63

Activity Summary

IC50 12 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.75 5.43 1780.0 3
SISO
CHEMBL613527
 IC50 5.49 5.49 3220.0 1
RT-112
CHEMBL614145
 IC50 5.41 5.41 3900.0 1
DAN-G
CHEMBL614033
 IC50 5.38 5.38 4180.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5370.0 1
YAPC
CHEMBL612815
 IC50 5.25 5.25 5660.0 1
5637
CHEMBL612565
 IC50 5.23 5.23 5910.0 1
A-427
CHEMBL614515
 IC50 5.23 5.23 5900.0 1
KYSE-510
CHEMBL613868
 IC50 5.02 5.02 9490.0 1
RT-4
CHEMBL614884
 IC50 4.5 4.5 31250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1780.0 nM 5.75 Cytotoxicity against human LCLC-103H cells after 96 hrs by microtiter assay 18187237
SISO IC50 = 3220.0 nM 5.49 Cytotoxicity against human SISO cells after 96 hrs by microtiter assay 18187237
RT-112 IC50 = 3900.0 nM 5.41 Cytotoxicity against human RT112 cells after 96 hrs by microtiter assay 18187237
DAN-G IC50 = 4180.0 nM 5.38 Cytotoxicity against human DAN-G cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 5140.0 nM 5.29 Cytotoxicity against human KYSE520 cells after 96 hrs by microtiter assay 18187237
MCF7 IC50 = 5370.0 nM 5.27 Cytotoxicity against human MCF7 cells after 96 hrs by microtiter assay 18187237
NON-PROTEIN TARGET IC50 = 5570.0 nM 5.25 Cytotoxicity against human KYSE70 cells after 96 hrs by microtiter assay 18187237
YAPC IC50 = 5660.0 nM 5.25 Cytotoxicity against human YAPC cells after 96 hrs by microtiter assay 18187237
5637 IC50 = 5910.0 nM 5.23 Cytotoxicity against human 5637 cells after 96 hrs by microtiter assay 18187237
A-427 IC50 = 5900.0 nM 5.23 Cytotoxicity against human A427 cells after 96 hrs by microtiter assay 18187237
KYSE-510 IC50 = 9490.0 nM 5.02 Cytotoxicity against human KYSE510 cells after 96 hrs by microtiter assay 18187237
RT-4 IC50 = 31250.0 nM 4.5 Cytotoxicity against human RT4 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