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Compound Detail

CHEMBL301335

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CN(C)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301335
Phase Preclinical
Structure Type MOL
InChI Key FWYDFMDCCNLWRS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

221.2
MW (Da)
-0.85
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11N5O2
MW 221.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCC-7
CHEMBL614147
 IC50 5.68 5.295 2100.0 2
HT-29
CHEMBL384
 IC50 5.38 5.005 4200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCC-7 IC50 = 2100.0 nM 5.68 Inhibitory concentration against murine SCCVII cell line under aerobic condition 12502371
HT-29 IC50 = 4200.0 nM 5.38 Inhibitory concentration against human adenocarcinoma HT-29 cell line under aero... 12502371
SCC-7 IC50 = 12200.0 nM 4.91 Inhibitory concentration against murine SCCVII cell line under hypoxic condition 12502371
HT-29 IC50 = 23300.0 nM 4.63 Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypo... 12502371

Literature References

PubMed DOI Target Context # Activities
12502371 10.1021/jm020367+ NON-PROTEIN TARGET 5
12502371 10.1021/jm020367+ SCC-7 3
12502371 10.1021/jm020367+ HT-29 3
12502371 10.1021/jm020367+ Unchecked 1

Data from ChEMBL 36 via Core Engine