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Compound Detail

CHEMBL3431330

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CC1CCCCN1C(=O)NCCc1coc(-c2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431330
Phase Preclinical
Structure Type MOL
InChI Key YGZGVGWPJMHYEE-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.61
ALogP
3
HBA
1
HBD
58.4
PSA (Ų)
0.93
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 C18H22FN3O2
MW 331.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.83

Activity Summary

IC50 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.3 6.956 50.0 5
Trypanosoma brucei
CHEMBL612849
 IC50 6.96 6.925 110.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.5 6.43 316.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 50.0 nM 7.3 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei IC50 = 110.0 nM 6.96 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei brucei IC50 = 125.89 nM 6.9 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei IC50 = 130.0 nM 6.89 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 130.0 nM 6.89 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 130.0 nM 6.89 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma brucei brucei IC50 = 158.49 nM 6.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 316.23 nM 6.5 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 480.0 nM 6.32 AntiTrypanosoma cruzi activity IC50 (uM) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine