Detailed information for compound 1731559

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.415 | Formula: C23H18N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)c1ccc(c(c1)C#Cc1cnc2n(c1)ncc2)C
  • InChi: 1S/C23H18N4O2/c1-16-3-5-19(23(28)26-20-7-9-21(29-2)10-8-20)13-18(16)6-4-17-14-24-22-11-12-25-27(22)15-17/h3,5,7-15H,1-2H3,(H,26,28)
  • InChiKey: WRMITRKGBHCESG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog Starlite/ChEMBL References
Homo sapiens discoidin domain receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens discoidin domain receptor tyrosine kinase 1 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130314 All targets in OG5_130314
Onchocerca volvulus Get druggable targets OG5_130314 All targets in OG5_130314
Loa Loa (eye worm) TK/DDR protein kinase Get druggable targets OG5_130314 All targets in OG5_130314
Echinococcus granulosus discoidin domain receptor Get druggable targets OG5_130314 All targets in OG5_130314
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130314 All targets in OG5_130314
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130314 All targets in OG5_130314
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
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0033 0 0.5
Trichomonas vaginalis hypothetical protein 0.0033 0 0.5
Echinococcus multilocularis discoidin domain receptor 0.0033 0 0.5
Schistosoma mansoni dock 0.0033 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Schistosoma mansoni discoidin domain receptor 0.0033 0 0.5
Toxoplasma gondii PA14 domain-containing protein 0.0033 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0033 0 0.5
Echinococcus granulosus discoidin domain receptor 0.0265 0.3638 0.3638
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Plasmodium vivax LCCL domain-containing protein 0.0033 0 0.5
Onchocerca volvulus 0.0268 0.3691 1
Schistosoma mansoni btb and poz domain-containing protein 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0265 0.3638 1
Echinococcus multilocularis discoidin domain containing receptor 2 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.317 0.8714
Plasmodium falciparum LCCL domain-containing protein 0.0033 0 0.5
Loa Loa (eye worm) TK/DDR protein kinase 0.0235 0.317 0.8714
Brugia malayi Protein kinase domain containing protein 0.0268 0.3691 0.5
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Schistosoma mansoni septate junction protein 0.0033 0 0.5
Schistosoma mansoni hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0033 0 0.5
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Mycobacterium leprae PROBABLE CONSERVED TRANSMEMBRANE PROTEIN 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Plasmodium vivax LCCL domain-containing protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0033 0 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0033 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0033 0 0.5
Echinococcus multilocularis nuclear receptor 2C2 associated protein 0.0033 0 0.5
Schistosoma mansoni discoidin domain receptor 0.0033 0 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0033 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.28 nM Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay ChEMBL. 23521020
IC50 (binding) = 22.36 nM Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay ChEMBL. 23521020
IC50 (binding) > 1 uM Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay ChEMBL. 23521020

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.

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