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Compound Detail

CHEMBL1308225

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Cc1nn2c(O)c3c(nc2c1-c1ccc(F)cc1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1308225
Phase Preclinical
Structure Type MOL
InChI Key JRXRAZYVFADAOF-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.43
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN3O
MW 297.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.42

Activity Summary

IC50 13 meas. best 6.4
EC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.4 5.802 398.1 5
Unchecked
CHEMBL612545
 EC50 6.35 5.675 451.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 6.32 6.015 480.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.1 5.815 794.3 4
Leishmania donovani
CHEMBL367
 IC50 5.9 5.9 1258.9 1
Leishmania infantum
CHEMBL612848
 IC50 4.3 4.3 50380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 398.11 nM 6.4 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Unchecked EC50 = 451.0 nM 6.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Trypanosoma brucei IC50 = 480.0 nM 6.32 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei brucei IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma cruzi IC50 = 794.33 nM 6.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma cruzi IC50 = 1584.89 nM 5.8 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma brucei IC50 = 1940.0 nM 5.71 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 1940.0 nM 5.71 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma cruzi IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 2210.0 nM 5.66 AntiTrypanosoma cruzi activity IC50 (uM) -
Trypanosoma brucei brucei IC50 = 4400.0 nM 5.36 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 4600.0 nM 5.34 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Unchecked EC50 = 10109.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Leishmania infantum IC50 = 50380.0 nM 4.3 AntiLeishmania activity L. infantum (macrophages) 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