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Compound Detail

CHEMBL3431435

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O=C1OCc2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431435
Phase Preclinical
Structure Type MOL
InChI Key UGURUCGZCYCBFF-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.60
ALogP
8
HBA
1
HBD
94.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N6O2
MW 344.33
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.4 8.05 4.0 2
Leishmania donovani
CHEMBL367
 IC50 8.1 7.75 7.9 4
Trypanosoma cruzi
CHEMBL368
 IC50 7.6 7.475 25.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 3.981 nM 8.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 7.943 nM 8.1 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Leishmania donovani IC50 = 12.59 nM 7.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 15.85 nM 7.8 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 19.95 nM 7.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 25.12 nM 7.6 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 25.12 nM 7.6 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma cruzi IC50 = 31.62 nM 7.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania donovani IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine