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Compound Detail

CHEMBL3431318

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O=C(c1cnn(-c2ccccc2)n1)N1CCCC(n2ccnc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431318
Phase Preclinical
Structure Type MOL
InChI Key PIFOXFMXJMLZCJ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
1.94
ALogP
6
HBA
0
HBD
68.8
PSA (Ų)
0.74
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 C17H18N6O
MW 322.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.04

Activity Summary

IC50 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.25 7.1833 56.2 3
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.1 7.1 79.4 1
Leishmania donovani
CHEMBL367
 IC50 6.2 5.65 631.0 2
NIH3T3
CHEMBL614822
 IC50 4.7 4.7 19952.6 1
Trypanosoma brucei brucei
CHEMBL612851
 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 = 56.23 nM 7.25 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Sterol 14-alpha demethylase IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
NIH3T3 IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Trypanosoma brucei brucei IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -

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