Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3431191

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431191
Phase Preclinical
Structure Type MOL
InChI Key XFSYGJBPBTWLFR-UHFFFAOYSA-N
9
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.60
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN4O2
MW 422.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.00

Activity Summary

IC50 19 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.0 5.53 1000.0 5
Leishmania infantum
CHEMBL612848
 IC50 5.8 5.8 1590.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.44 5.28 3600.0 3
Leishmania donovani
CHEMBL367
 IC50 4.9 4.6 12589.2 3
NAD-dependent protein deacetylase
CHEMBL4523517
 IC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.7 4.65 19952.6 2
Trypanosoma brucei
CHEMBL612849
 IC50 4.6 4.545 25100.0 2
NIH3T3
CHEMBL614822
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Leishmania infantum IC50 = 1590.0 nM 5.8 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Trypanosoma cruzi IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 2800.0 nM 5.55 AntiTrypanosoma cruzi activity IC50 (uM) -
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3600.0 nM 5.44 Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) using ... 31496251
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3600.0 nM 5.44 Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escher... 38847803
NAD-dependent protein deacetylase sirtuin-2 IC50 = 11000.0 nM 4.96 Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Esc... 38847803
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
NAD-dependent protein deacetylase IC50 = 14000.0 nM 4.85 Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) exp... 31496251
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of schistosoma mansoni Sirt2 (21 to 322 residues) deacetylation expre... 38847803
Trypanosoma brucei brucei IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
NIH3T3 IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Trypanosoma brucei IC50 = 25100.0 nM 4.6 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Leishmania donovani IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
Trypanosoma brucei IC50 = 32300.0 nM 4.49 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Leishmania donovani IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
38847803 10.1021/acs.jmedchem.4c00229 NAD-dependent protein deacetylase sirtuin-2 2
38847803 10.1021/acs.jmedchem.4c00229 Unchecked 2
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3430912 NIH3T3 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase 1
31496251 10.1021/acs.jmedchem.9b00638 NAD-dependent protein deacetylase sirtuin-2 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Escherichia coli 1

Data from ChEMBL 36 via Core Engine