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Compound Detail

CHEMBL3430965

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O=C(Nc1nc2ccccc2[nH]1)c1c(O)c2cccc3c2n(c1=O)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3430965
Phase Preclinical
Structure Type MOL
InChI Key LGVDGZKYTVWTHZ-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
8
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.39
ALogP
5
HBA
3
HBD
100.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N4O3
MW 346.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

IC50 13 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.0 5.7667 1000.0 3
Streptococcus pneumoniae
CHEMBL347
 IC50 5.7 5.62 2000.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 5.0 4.775 10000.0 4
HepG2
CHEMBL395
 IC50 5.0 5.0 10000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.75 15848.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 25700.0 ng.hr.mL-1 Rattus norvegicus
AUC 21400.0 ng.hr.mL-1 Rattus norvegicus
CL 1.167 mL.min-1.kg-1 Rattus norvegicus
Cmax 2.7 ug/hr Rattus norvegicus
F 17.0 % Rattus norvegicus
T1/2 7.7 hr Rattus norvegicus
T1/2 7.2 hr Rattus norvegicus
Tmax 2.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Streptococcus pneumoniae IC50 = 2000.0 nM 5.7 Antibacterial activity against Streptococcus pneumoniae ATCC 49617 32146051
Streptococcus pneumoniae IC50 = 2100.0 nM 5.68 Antibacterial activity against Streptococcus pneumoniae ATCC BAA1663 32146051
Leishmania donovani IC50 = 2511.89 nM 5.6 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Streptococcus pneumoniae IC50 = 3300.0 nM 5.48 Antibacterial activity against Streptococcus pneumoniae ATCC 700904 32146051
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
HepG2 IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Trypanosoma brucei brucei IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -

Literature References

PubMed DOI Target Context # Activities
32146051 10.1016/j.bmcl.2020.127071 ADMET 9
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
32146051 10.1016/j.bmcl.2020.127071 Streptococcus pneumoniae 3
- 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