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Compound Detail

CHEMBL3431209

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O=C1NCc2cccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Br)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431209
Phase Preclinical
Structure Type MOL
InChI Key FXBMSOUCVOGAEP-HAQNSBGRSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
2.94
ALogP
6
HBA
4
HBD
99.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20BrN5O2
MW 418.30
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

IC50 10 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.2 7.05 63.1 2
Leishmania donovani
CHEMBL367
 IC50 7.0 6.7 100.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 7.0 6.4 100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma cruzi IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma brucei brucei IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 158.49 nM 6.8 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 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