Detailed information for compound 1843204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.562 | Formula: C25H33N5O2
  • H donors: 3 H acceptors: 3 LogP: 3.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(c1ccc(c(c1)C1=CCC(CC1)(C)C)NC(=O)c1[nH]cc(n1)C#N)(C)C
  • InChi: 1S/C25H33N5O2/c1-24(2)10-8-17(9-11-24)20-14-18(25(3,4)28-12-13-32-5)6-7-21(20)30-23(31)22-27-16-19(15-26)29-22/h6-8,14,16,28H,9-13H2,1-5H3,(H,27,29)(H,30,31)
  • InChiKey: XSZHYGYAHGNIKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens colony stimulating factor 1 receptor Starlite/ChEMBL References
Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog Starlite/ChEMBL References
Mus musculus colony stimulating factor 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus macrophage colony stimulating factor 1 receptor Get druggable targets OG5_132967 All targets in OG5_132967
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0974 0.5152 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0974 0.5152 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0974 0.5152 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0974 0.5152 0.5
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0878 0.4611 0.8951
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0096 0.0226 0.0438
Echinococcus multilocularis lysosomal protective protein 0.0974 0.5152 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0974 0.5152 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0974 0.5152 1
Echinococcus granulosus lysosomal protective protein 0.0974 0.5152 0.5152
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0974 0.5152 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0974 0.5152 0.5
Loa Loa (eye worm) hypothetical protein 0.0974 0.5152 1
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0974 0.5152 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0878 0.4611 0.4611
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0974 0.5152 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0974 0.5152 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0974 0.5152 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0061 0.0026 0.0051

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.44 nM BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. ChEMBL. No reference
IC50 (binding) = 0.44 nM BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. ChEMBL. No reference
IC50 (binding) = 0.44 nM Fluorescence Polarization Competition Immunoassay BINDINGDB. No reference
IC50 (binding) = 0.51 nM BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. ChEMBL. No reference
IC50 (binding) = 0.51 nM BindingDB_Patents: Fluorescence Polarization Competition Assay. A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 µL of compound (in 4% DMSO) were mixed with 2 µL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 µL of 1540 µM peptide in assay buffer. The kinase reaction was initiated by adding 1 µL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 µM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R. ChEMBL. No reference
IC50 (binding) = 0.51 nM Fluorescence Polarization Competition Immunoassay BINDINGDB. No reference
IC50 (binding) = 0.6 nM Inhibition of FMS (unknown origin) ChEMBL. 24138939
IC50 (binding) = 6.3 nM Inhibition of FMS in mouse BMDM cells ChEMBL. 24138939
IC50 (binding) = 42 nM Inhibition of KIT (unknown origin) ChEMBL. 24138939
IC50 (binding) = 520 nM Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation ChEMBL. 24138939
Stabilty (ADMET) = 79 % Metabolic stability in human liver microsomes assessed as compound remaining after 10 mins ChEMBL. 24138939

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.