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Compound Detail

CHEMBL3431139

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Cc1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431139
Phase Preclinical
Structure Type MOL
InChI Key OFMIIQLTLSPRQI-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.24
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.58
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 C21H18N4O
MW 342.40
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.3 7.3 50.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.7 6.05 199.5 4
Leishmania donovani
CHEMBL367
 IC50 6.4 5.4667 398.1 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.4 5.35 3981.1 2
NIH3T3
CHEMBL614822
 IC50 5.0 5.0 10000.0 1
HepG2
CHEMBL395
 IC50 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sterol 14-alpha demethylase IC50 = 50.12 nM 7.3 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
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 Imaging: Infected Cells. H9c2 cells were seed... -
Leishmania donovani IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 501.19 nM 6.3 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma brucei brucei IC50 = 3981.07 nM 5.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma brucei brucei IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 7943.28 nM 5.1 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
NIH3T3 IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
HepG2 IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -
Trypanosoma cruzi IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -

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

Data from ChEMBL 36 via Core Engine