Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3431412

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCc1nc2nc(N)nc(N)c2cc1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431412
Phase Preclinical
Structure Type MOL
InChI Key TVBCYLXXCFCTBA-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.70
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.84
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 C12H17N5
MW 231.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

IC50 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.1 6.2375 79.4 4
Leishmania donovani
CHEMBL367
 IC50 5.7 4.8333 1995.3 3
HepG2
CHEMBL395
 IC50 4.7 4.7 19952.6 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.7 4.65 19952.6 2
NIH3T3
CHEMBL614822
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 354.81 nM 6.45 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma brucei brucei IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
HepG2 IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Trypanosoma brucei brucei IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
NIH3T3 IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Leishmania donovani IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -

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 NIH3T3 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine