Detailed information for compound 232097

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.815 | Formula: C18H19ClN3O2-
  • H donors: 0 H acceptors: 2 LogP: 4.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ncnc2c1cc(OC)c(c2)OC)c1ccccc1.[Cl-]
  • InChi: 1S/C18H19N3O2.ClH/c1-4-21(13-8-6-5-7-9-13)18-14-10-16(22-2)17(23-3)11-15(14)19-12-20-18;/h5-12H,4H2,1-3H3;1H/p-1
  • InChiKey: ADNCIQVAAFFSDO-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.0463 0.4473
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Brugia malayi Fatty acid desaturase family protein 0.0337 0.1022 0.1142
Onchocerca volvulus 0.2827 0.9997 1
Leishmania major delta-4 fatty acid desaturase 0.0337 0.1022 0.0892
Schistosoma mansoni hypothetical protein 0.0093 0.0143 0.0693
Brugia malayi cytochrome P450 0.0093 0.0143 0.0139
Trypanosoma cruzi fatty acid desaturase, putative 0.2828 1 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0337 0.1025 1
Brugia malayi Cytochrome P450 family protein 0.0093 0.0143 0.0139
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0337 0.1022 0.997
Echinococcus granulosus epidermal growth factor receptor 0.0098 0.0163 0.0884
Leishmania major fatty acid desaturase, putative 0.0337 0.1022 0.0892
Loa Loa (eye worm) cytochrome P450 family protein 0.0146 0.0334 0.038
Loa Loa (eye worm) hypothetical protein 0.0209 0.0564 0.0642
Mycobacterium ulcerans hypothetical protein 0.0337 0.1025 1
Echinococcus granulosus cytochrome P450 2K1 0.0093 0.0143 0.0762
Brugia malayi Cytochrome P450 family protein 0.0146 0.0334 0.0357
Leishmania major fatty acid desaturase, putative 0.0337 0.1022 0.0892
Plasmodium falciparum stearoyl-CoA desaturase 0.249 0.8784 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.2828 1 1
Onchocerca volvulus 0.2827 0.9997 1
Schistosoma mansoni tyrosine kinase 0.0181 0.0463 0.2512
Brugia malayi Delta5 fatty acid desaturase 0.0546 0.1777 0.2003
Loa Loa (eye worm) fatty acid desaturase 0.0337 0.1022 0.1164
Trypanosoma cruzi fatty acid desaturase, putative 0.0337 0.1022 0.0892
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.249 0.8784 0.5
Loa Loa (eye worm) FAT-3 protein 0.0546 0.1777 0.2023
Loa Loa (eye worm) TK/INSR protein kinase 0.0059 0.0021 0.0024
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0337 0.1022 0.997
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0502 0.162 1
Brugia malayi Fatty acid desaturase family protein 0.0337 0.1022 0.1142
Echinococcus granulosus Fatty acid desaturase type 1 0.0337 0.1022 0.6264
Trypanosoma cruzi fatty acid desaturase, putative 0.2491 0.8787 0.8769
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0337 0.1022 0.0892
Loa Loa (eye worm) cytochrome P450 family protein 0.0146 0.0334 0.038
Leishmania major delta-12 fatty acid desaturase 0.0337 0.1022 0.0892
Mycobacterium ulcerans electron transfer protein FdxB 0.0337 0.1022 0.997
Schistosoma mansoni tyrosine kinase 0.0096 0.0154 0.0757
Leishmania major delta-6 fatty acid desaturase 0.0337 0.1025 0.0895
Echinococcus multilocularis epidermal growth factor receptor 0.0098 0.0163 0.1506
Echinococcus multilocularis 0.0093 0.0143 0.1313
Trypanosoma cruzi cytochrome P450, putative 0.0146 0.0334 0.0193
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0337 0.1022 0.997
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Schistosoma mansoni tyrosine kinase 0.0096 0.0154 0.0757
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0337 0.1022 1
Echinococcus multilocularis insulin receptor 0.0059 0.0021 0.011
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0337 0.1022 1
Brugia malayi acyl-CoA desaturase 0.249 0.8784 1
Loa Loa (eye worm) acyl-CoA desaturase 0.249 0.8784 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0337 0.1022 0.0892
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0146 0.0334 0.2162
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0337 0.1022 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0337 0.1025 0.0895
Trypanosoma brucei delta-4 fatty acid desaturase 0.0337 0.1022 0.0892
Loa Loa (eye worm) CYP4Cod1 0.0146 0.0334 0.038
Trypanosoma cruzi fatty acid desaturase, putative 0.0337 0.1022 0.0892
Mycobacterium leprae Conserved hypothetical protein 0.0093 0.0143 0.5
Trypanosoma brucei cytochrome P450, putative 0.0146 0.0334 0.0193
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0337 0.1022 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0337 0.1022 0.997
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0337 0.1022 0.997
Schistosoma mansoni tyrosine kinase 0.0098 0.0163 0.0804
Brugia malayi Cytochrome P450 family protein 0.0323 0.0974 0.1087
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Leishmania major fatty-acid desaturase, putative 0.2828 1 1
Mycobacterium leprae putative cytochrome p450 0.0093 0.0143 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2491 0.8787 0.8769
Loa Loa (eye worm) TK/EGFR protein kinase 0.0181 0.0463 0.0527
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.0463 0.2763
Loa Loa (eye worm) cytochrome P450 family protein 0.0323 0.0974 0.1108
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0337 0.1025 0.0895
Leishmania major cytochrome p450-like protein 0.0146 0.0334 0.0193
Loa Loa (eye worm) hypothetical protein 0.0546 0.1777 0.2023
Leishmania major delta-5 fatty acid desaturase 0.0546 0.1777 0.1657
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0337 0.1022 0.6264
Loa Loa (eye worm) fatty acid desaturase 0.0337 0.1022 0.1164
Trypanosoma cruzi cytochrome P450, putative 0.0146 0.0334 0.0193
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0098 0.0163 0.0884
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0337 0.1022 0.997
Brugia malayi Furin-like cysteine rich region family protein 0.0181 0.0463 0.0504
Schistosoma mansoni tyrosine kinase 0.0096 0.0154 0.0757
Schistosoma mansoni cytochrome P450 0.0093 0.0143 0.0693
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0059 0.0021 0.011
Schistosoma mansoni fatty acid desaturase 0.0547 0.1779 1
Mycobacterium ulcerans hypothetical protein 0.0337 0.1022 0.997
Loa Loa (eye worm) cytochrome P450 0.0093 0.0143 0.0163
Schistosoma mansoni tyrosine kinase 0.0098 0.0163 0.0804
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0337 0.1022 0.0892
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0337 0.1022 0.0892
Brugia malayi Cytochrome P450 family protein 0.0146 0.0334 0.0357

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 uM Antagonism towards Colony stimulating factor 1 receptor (CSF-1R) ChEMBL. No reference
IC50 (functional) = 5.5 uM Antagonism towards Epidermal growth factor receptor ChEMBL. No reference

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

No literature references available for this target.

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