Detailed information for compound 953983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.882 | Formula: C25H18ClN3O3
  • H donors: 2 H acceptors: 3 LogP: 4.57 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)[C@H]1N2C(=O)N(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)Cl
  • InChi: 1S/C25H18ClN3O3/c26-15-8-10-16(11-9-15)28-24(31)21-13-19-18-6-1-2-7-20(18)27-22(19)23(29(21)25(28)32)14-4-3-5-17(30)12-14/h1-12,21,23,27,30H,13H2/t21-,23-/m1/s1
  • InChiKey: ROIOBWUQJUKJHN-FYYLOGMGSA-N  


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
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0371 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.018 0.4615 0.5
Loa Loa (eye worm) thymidylate synthase 0.018 0.4615 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.018 0.4615 1
Brugia malayi thymidylate synthase 0.018 0.4615 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0246 0.6475 1
Echinococcus multilocularis epidermal growth factor receptor 0.0167 0.4264 0.9236
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.009 0.21 0.4524
Schistosoma mansoni tyrosine kinase 0.0088 0.2046 0.2732
Echinococcus granulosus insulin receptor 0.0054 0.1081 0.2307
Schistosoma mansoni tyrosine kinase 0.0088 0.2046 0.2732
Schistosoma mansoni tyrosine kinase 0.0088 0.2046 0.2732
Treponema pallidum hypothetical protein 0.006 0.1257 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.018 0.4615 0.5
Schistosoma mansoni tyrosine kinase 0.009 0.21 0.2882
Onchocerca volvulus 0.018 0.4615 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.018 0.4615 1
Echinococcus multilocularis insulin receptor 0.0054 0.1081 0.2307
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.018 0.4615 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0175 0.4482 0.618
Brugia malayi hypothetical protein 0.0085 0.1965 0.4257
Treponema pallidum quinoline 2-oxidoreductase 0.0059 0.1218 0.8682
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0054 0.1081 0.2307
Echinococcus granulosus thymidylate synthase 0.018 0.4615 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0125 0.3085 0.3502
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.018 0.4615 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0071 0.1553 0.0568
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0175 0.4482 0.9568
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0054 0.1081 0.2307
Echinococcus multilocularis epidermal growth factor receptor 0.009 0.21 0.4524
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0125 0.3085 0.5002
Brugia malayi Furin-like cysteine rich region family protein 0.0167 0.4264 0.9239
Brugia malayi Protein kinase domain containing protein 0.0054 0.1081 0.2343
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0047
Mycobacterium ulcerans thymidylate synthase 0.018 0.4615 0.6434
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.018 0.4615 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0167 0.4264 0.9239
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0071 0.1553 0.0568
Loa Loa (eye worm) hypothetical protein 0.0016 0.0021 0.0047
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.018 0.4615 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0167 0.4264 0.9236
Echinococcus multilocularis 0.0051 0.1008 0.2147
Schistosoma mansoni tyrosine kinase 0.009 0.21 0.2882
Echinococcus multilocularis thymidylate synthase 0.018 0.4615 1
Mycobacterium tuberculosis Hypothetical protein 0.0085 0.1965 0.1344
Trichomonas vaginalis aldehyde oxidase, putative 0.0371 1 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0125 0.3085 0.3502
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.011 0.2655 0.2678
Loa Loa (eye worm) TK/INSR protein kinase 0.0054 0.1081 0.2343
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0175 0.4482 0.618
Echinococcus granulosus epidermal growth factor receptor 0.009 0.21 0.4524
Schistosoma mansoni tyrosine kinase 0.0167 0.4264 0.9007
Leishmania major dihydrofolate reductase-thymidylate synthase 0.018 0.4615 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 12.1 uM Cytotoxicity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 25453799
IC50 (functional) = 34.8 uM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 25453799

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25453799

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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