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Compound Detail

CHEMBL3431063

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CNC(=O)C1Cc2ccccc2N1C(=O)Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431063
Phase Preclinical
Structure Type MOL
InChI Key DGMCJLTWFVDVMD-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.07
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FN2O2
MW 312.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.33

Activity Summary

IC50 7 meas. best 6.6
EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.96 6.96 110.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.6 6.296 251.2 5
Trypanosoma brucei
CHEMBL612849
 IC50 6.42 6.365 380.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 0.8 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 110.0 nM 6.96 Antitrypanosomal activity against Trypanosoma brucei brucei BSF427 VSG118 bloods... 26418485
Trypanosoma brucei brucei IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 251.19 nM 6.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Trypanosoma brucei IC50 = 380.0 nM 6.42 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei IC50 = 490.0 nM 6.31 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 490.0 nM 6.31 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma brucei brucei IC50 = 710.0 nM 6.15 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei IC50 = 1500.0 nM 5.82 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
- 10.6019/CHEMBL3430912 Leishmania donovani 3
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL4513149 Staphylococcus aureus 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
26418485 10.1021/acs.jmedchem.5b00596 Liver 1
26418485 10.1021/acs.jmedchem.5b00596 MRC5 1
26418485 10.1021/acs.jmedchem.5b00596 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine