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Compound Detail

CHEMBL491149

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Oc1c(-c2nnc(CCc3ccccc3)[nH]2)ncc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491149
Phase Preclinical
Structure Type MOL
InChI Key PSRDISVBQDUASD-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.91
ALogP
5
HBA
2
HBD
87.6
PSA (Ų)
0.60
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 C18H15N5O
MW 317.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.57

Activity Summary

IC50 12 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.7 6.225 199.5 4
Leishmania donovani
CHEMBL367
 IC50 6.5 5.525 316.2 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.1 5.95 794.3 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.62 5.62 2400.0 1
HepG2
CHEMBL395
 IC50 4.4 4.4 39810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma brucei brucei IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Human immunodeficiency virus type 1 integrase IC50 = 2400.0 nM 5.62 Inhibition of HIV1 recombinant integrase strand transfer activity 19217781
Leishmania donovani IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 3981.07 nM 5.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
HepG2 IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

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
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus type 1 integrase 1
19217781 10.1016/j.bmcl.2009.01.090 Human immunodeficiency virus 1
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine