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Compound Detail

CHEMBL3431188

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CC(=O)NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431188
Phase Preclinical
Structure Type MOL
InChI Key ICPWYWXHGSJGOY-UHFFFAOYSA-N
Parent Compound CHEMBL3546364
Active Moiety CHEMBL3546364
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
3.48
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.54
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 C21H20ClF3N6O3
MW 496.88
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 7.0 6.775 100.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 6.8 6.35 158.5 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.7 6.7 199.5 2
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 5.3 5.3 5011.9 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 100.0 nM 7.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma cruzi IC50 = 158.49 nM 6.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma brucei brucei IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania donovani IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma cruzi IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Sterol 14-alpha demethylase IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
HepG2 IC50 = 25118.86 nM 4.6 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