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Compound Detail

CHEMBL5425056

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O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425056
Phase Preclinical
Structure Type MOL
InChI Key LGDXSUYQCIADHB-FNCQTZNRSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.55
ALogP
7
HBA
0
HBD
124.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8N4O5
MW 288.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.42

Activity Summary

IC50 8 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.28 6.22 530.0 2
Leishmania major
CHEMBL612879
 IC50 6.16 5.63 700.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.11 5.845 780.0 2
Vero
CHEMBL391
 IC50 4.94 4.94 11560.0 1
THP-1
CHEMBL614245
 IC50 4.78 4.78 16750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 530.0 nM 6.28 Antileishmanial activity against Leishmania donovani MHOM/IN/95/9515 amastigote ... 37859713
Leishmania major IC50 = 700.0 nM 6.16 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 37859713
Leishmania donovani IC50 = 700.0 nM 6.16 Antileishmanial activity against Leishmania donovani MHOM/IN/95/9515 promastigot... 37859713
Trypanosoma cruzi IC50 = 780.0 nM 6.11 Antitrypanosomal activity against bloodstream Trypanosoma cruzi trypomastigotes ... 37859713
Trypanosoma cruzi IC50 = 2630.0 nM 5.58 Antitrypanosomal activity against Trypanosoma cruzi epimastigotes assessed as pa... 37859713
Leishmania major IC50 = 7900.0 nM 5.1 Antileishmanial activity against Leishmania major IR-173 amastigote assessed as ... 37859713
Vero IC50 = 11560.0 nM 4.94 Cytotoxicity against African green monkey Vero cells assessed as inhibition of c... 37859713
THP-1 IC50 = 16750.0 nM 4.78 Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth inc... 37859713

Literature References

PubMed DOI Target Context # Activities
37859713 10.1039/d3md00220a ADMET 9
37859713 10.1039/d3md00220a Unchecked 3
37859713 10.1039/d3md00220a Leishmania major 2
37859713 10.1039/d3md00220a Leishmania donovani 2
37859713 10.1039/d3md00220a Trypanosoma cruzi 2
37859713 10.1039/d3md00220a Vero 1
37859713 10.1039/d3md00220a THP-1 1

Data from ChEMBL 36 via Core Engine