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Compound Detail

CHEMBL3431131

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Cc1[nH]nc(-c2nc3ccccc3[nH]2)c1C(=O)NC1CCCNC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431131
Phase Preclinical
Structure Type MOL
InChI Key SMTNEMCEKGZDKA-UHFFFAOYSA-N
Parent Compound CHEMBL3546619
Active Moiety CHEMBL3546619
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
1.74
ALogP
4
HBA
4
HBD
98.5
PSA (Ų)
0.59
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 C17H21ClN6O
MW 360.85
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.4 6.55 39.8 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.4 6.35 398.1 2
Leishmania donovani
CHEMBL367
 IC50 5.8 5.3 1584.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 39.81 nM 7.4 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 501.19 nM 6.3 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma cruzi IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 6309.57 nM 5.2 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -

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

Data from ChEMBL 36 via Core Engine