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Compound Detail

CHEMBL3431206

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CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431206
Phase Preclinical
Structure Type MOL
InChI Key XJBUFAHVOCEKLG-UAPYVXQJSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.37
ALogP
6
HBA
4
HBD
98.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O
MW 406.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

IC50 12 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 8.2 7.475 6.3 4
Leishmania donovani
CHEMBL367
 IC50 7.7 6.95 19.9 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.1 7.05 79.4 2
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.7 4.7 19952.6 1
HepG2
CHEMBL395
 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 = 6.31 nM 8.2 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Leishmania donovani IC50 = 19.95 nM 7.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma cruzi IC50 = 31.62 nM 7.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania donovani IC50 = 39.81 nM 7.4 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Sterol 14-alpha demethylase IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
HepG2 IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

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 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine