Detailed information for compound 1063788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.845 | Formula: C21H19ClFN3O4
  • H donors: 1 H acceptors: 3 LogP: 3.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=O)CN(C(=O)c1c(C)onc1c1c(F)cccc1Cl)C
  • InChi: 1S/C21H19ClFN3O4/c1-12-18(20(25-30-12)19-15(22)8-5-9-16(19)23)21(28)26(2)11-17(27)24-13-6-4-7-14(10-13)29-3/h4-10H,11H2,1-3H3,(H,24,27)
  • InChiKey: LCIYUZHYWDEJIR-UHFFFAOYSA-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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0525 0.0525
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0525 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3465 0.3465
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3465 0.3465
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0525 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0525 0.0525
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0525 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0525 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0525 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0525 0.1515
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2219 0.6404
Echinococcus multilocularis geminin 0.0174 1 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3465 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0525 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3465 0.3465
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3465 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2219 0.2219
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2219 0.2219
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0525 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2219 0.2219
Schistosoma mansoni ap endonuclease 0.0019 0.0525 0.0525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2219 0.2219
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2219 0.2219
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3465 0.3465
Brugia malayi RNA binding protein 0.0067 0.3465 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0525 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0525 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0525 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3465 0.3465
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0525 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3465 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0525 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2219 0.6404
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0525 0.0525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2219 0.2219
Schistosoma mansoni hypothetical protein 0.0174 1 1
Brugia malayi TAR-binding protein 0.0067 0.3465 1
Schistosoma mansoni hypothetical protein 0.0174 1 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.3465 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2219 0.2219
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0525 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0525 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0525 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.3465 0.3465
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3465 0.3465
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0525 0.1515
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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