Detailed information for compound 1726721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1447.36 | Formula: C86H68Br2N2O2P2S2
  • H donors: 0 H acceptors: 2 LogP: 23.59 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(/c4sc1cc4)\c1ccccc1)/C=C3)\c1ccc(cc1)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)/s2)/c1ccc(cc1)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
  • InChi: 1S/C86H68N2O2P2S2.2BrH/c1-9-27-63(28-10-1)83-75-51-53-77(87-75)85(65-43-47-67(48-44-65)89-59-25-61-91(69-31-13-3-14-32-69,70-33-15-4-16-34-70)71-35-17-5-18-36-71)81-57-58-82(94-81)86(78-54-52-76(88-78)84(64-29-11-2-12-30-64)80-56-55-79(83)93-80)66-45-49-68(50-46-66)90-60-26-62-92(72-37-19-6-20-38-72,73-39-21-7-22-40-73)74-41-23-8-24-42-74;;/h1-24,27-58H,25-26,59-62H2;2*1H/q+2;;/p-2/b83-75-,83-79-,84-76-,84-80-,85-77-,85-81-,86-78-,86-82-;;
  • InChiKey: LNHJXFUTKSPXDQ-SJUDOSRESA-L  


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
Loa Loa (eye worm) MH2 domain-containing protein 0.0402 0.1941 0.3448
Brugia malayi thymidylate synthase 0.0982 0.563 1
Brugia malayi MH2 domain containing protein 0.0402 0.1941 0.295
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1242 0.182
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0982 0.563 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0467 0.2358 0.39
Onchocerca volvulus 0.0982 0.563 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0982 0.563 0.5465
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0982 0.563 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0194 0.0623 0.1088
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0232 0.0865 0.0893
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Echinococcus multilocularis microtubule associated protein 2 0.0807 0.4517 0.7776
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0194 0.0623 0.043
Echinococcus granulosus thymidylate synthase 0.0982 0.563 1
Schistosoma mansoni hypothetical protein 0.0159 0.0398 0.0688
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0232 0.0865 0.1536
Loa Loa (eye worm) hypothetical protein 0.0159 0.0398 0.0706
Echinococcus granulosus microtubule associated protein 2 0.0807 0.4517 0.7776
Loa Loa (eye worm) transcription factor SMAD2 0.0402 0.1941 0.3448
Mycobacterium tuberculosis Hypothetical protein 0.0467 0.2358 0.2068
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Loa Loa (eye worm) peptidase family M13 containing protein 0.0144 0.0301 0.0534
Trichomonas vaginalis conserved hypothetical protein 0.0467 0.2358 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.0865 0.1536
Loa Loa (eye worm) thymidylate synthase 0.0982 0.563 1
Echinococcus multilocularis tumor protein p63 0.0397 0.1909 0.2569
Loa Loa (eye worm) hypothetical protein 0.0194 0.0623 0.1106
Loa Loa (eye worm) hypothetical protein 0.0194 0.0623 0.1106
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0982 0.563 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0982 0.563 0.534
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0982 0.563 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0982 0.563 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0534
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1242 0.182
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0534
Loa Loa (eye worm) hypothetical protein 0.0194 0.0623 0.1106
Brugia malayi hypothetical protein 0.0467 0.2358 0.3746
Loa Loa (eye worm) hypothetical protein 0.0147 0.0322 0.0572
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0982 0.563 1
Schistosoma mansoni microtubule-associated protein tau 0.0807 0.4517 0.8018
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.1242 0.182
Loa Loa (eye worm) peptidase family M13 containing protein 0.0144 0.0301 0.0534
Echinococcus multilocularis thymidylate synthase 0.0982 0.563 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0534
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.1242 0.182
Mycobacterium ulcerans thymidylate synthase 0.0982 0.563 0.5465
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0194 0.0623 0.0268
Echinococcus granulosus tumor protein p63 0.0397 0.1909 0.2569
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0982 0.563 1
Brugia malayi Peptidase family M13 containing protein 0.0194 0.0623 0.043
Loa Loa (eye worm) hypothetical protein 0.0144 0.0301 0.0534
Brugia malayi Calcitonin receptor-like protein seb-1 0.0232 0.0865 0.0893
Mycobacterium ulcerans zinc metalloprotease 0.0194 0.0623 0.0268

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) > 70 % Phototoxicity against mouse Colon 26 cells up to 5 uM incubated for 24 hrs prior to irradiation measured after 30 mins by MTT assay ChEMBL. 23245573
IC50 (functional) = 1.67 uM Phototoxicity against mouse Colon 26 cells incubated for 24 hrs prior to irradiation measured after 30 mins by MTT assay ChEMBL. 23245573

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 23245573

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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