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Compound Detail

CHEMBL2042573

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O=[N+]([O-])c1cccc2ccc(O)nc12

Basic Information

ChEMBL ID CHEMBL2042573
Phase Preclinical
Structure Type MOL
InChI Key LPIFZNBFLQNYIA-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
1.85
ALogP
4
HBA
1
HBD
76.3
PSA (Ų)
0.55
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 C9H6N2O3
MW 190.16
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.40

Activity Summary

IC50 11 meas. best 5.19
EC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
IC50 5.19 5.185 6500.0 4
Leishmania infantum
CHEMBL612848
IC50 5.12 4.9267 7600.0 3
Leishmania infantum
CHEMBL612848
EC50 4.81 4.81 15500.0 1
Plasmodium falciparum
CHEMBL364
IC50 4.72 4.72 19000.0 1
Trypanosoma brucei brucei
CHEMBL612851
EC50 4.63 4.63 23400.0 1
Trypanosoma brucei brucei
CHEMBL612851
IC50 4.63 4.63 23400.0 1
Toxoplasma gondii
CHEMBL612888
IC50 4.25 4.25 56100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 6500.0 nM 5.19 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI amastigotes... 22608675
Leishmania donovani IC50 = 6500.0 nM 5.19 Antileishmanial activity against intracellular amastigote stage of Leishmania do... 25846065
Leishmania donovani IC50 = 6600.0 nM 5.18 Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... 22608675
Leishmania donovani IC50 = 6600.0 nM 5.18 Antileishmanial activity against promastigote stage of Leishmania donovani MHOM/... 25846065
Leishmania infantum IC50 = 7600.0 nM 5.12 Antileishmanial activity against Leishmania infantum MCAN/ES/98/LLM-877 promasti... 22608675
Leishmania infantum IC50 = 14000.0 nM 4.85 Antileishmanial activity against intracellular amastigote stage of Leishmania in... 25846065
Leishmania infantum EC50 = 15500.0 nM 4.81 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 axenic... 32292551
Leishmania infantum IC50 = 15500.0 nM 4.81 Antileishmanial activity against axenic amastigote stage of Leishmania infantum ... 29885575
Plasmodium falciparum IC50 = 19000.0 nM 4.72 Antiplasmodial activity against chloroquine-, pyrimethamine-, proguanil-resistan... 22608675
Trypanosoma brucei brucei EC50 = 23400.0 nM 4.63 Antitrypanosomal activity against Trypanosoma brucei brucei AnTat 1.9 trypomasti... 32292551
Trypanosoma brucei brucei IC50 = 23400.0 nM 4.63 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 29885575
Toxoplasma gondii IC50 = 56100.0 nM 4.25 Antitoxoplasmic activity against Toxoplasma gondii PRU tachyzoites infected in h... 22608675

Literature References

Data from ChEMBL 36 via Core Engine