Detailed information for compound 955183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.749 | Formula: C18H13ClF3NO3
  • H donors: 1 H acceptors: 1 LogP: 5.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2[nH]c(C)c(c(=O)c2cc1Cl)c1ccccc1OC(F)(F)F
  • InChi: 1S/C18H13ClF3NO3/c1-9-16(10-5-3-4-6-14(10)26-18(20,21)22)17(24)11-7-12(19)15(25-2)8-13(11)23-9/h3-8H,1-2H3,(H,23,24)
  • InChiKey: JGQDFMHRGAVIOY-UHFFFAOYSA-N  

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
Trypanosoma cruzi ISWI complex protein 0.01 0.0507 1
Echinococcus granulosus zinc finger protein 0.0128 0.069 0.0122
Brugia malayi Bromodomain containing protein 0.025 0.1492 0.0731
Loa Loa (eye worm) bromodomain containing protein 0.0115 0.0608 0.0657
Echinococcus multilocularis tumor protein p63 0.0368 0.2265 0.1903
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0147 0.0817 0.0266
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0306 0.1861 0.1446
Trichomonas vaginalis set domain proteins, putative 0.1547 1 0.5
Schistosoma mansoni zinc finger protein 0.0128 0.069 0.0698
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0205 0.0181
Trypanosoma cruzi cruzipain precursor, putative 0.0069 0.0307 0.3282
Loa Loa (eye worm) hypothetical protein 0.0279 0.1679 0.1882
Schistosoma mansoni bromodomain containing protein 0.0413 0.2563 0.2692
Echinococcus multilocularis microtubule associated protein 2 0.146 0.9425 1
Loa Loa (eye worm) PHD-finger family protein 0.0135 0.0736 0.0802
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0147 0.0817 0.0833
Schistosoma mansoni methyl-cpg binding protein mbd 0.0111 0.0582 0.0583
Echinococcus granulosus tumor protein p63 0.0368 0.2265 0.1903
Brugia malayi Pre-SET motif family protein 0.1359 0.8768 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.1861 0.2091
Schistosoma mansoni hypothetical protein 0.0135 0.0736 0.0746
Echinococcus multilocularis zinc finger protein 0.0128 0.069 0.0122
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0195 0.113 0.1167
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0195 0.113 0.062
Loa Loa (eye worm) hypothetical protein 0.0266 0.1597 0.1789
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0235 0.1391 0.0915
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0307 0.3282
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0195 0.113 1
Schistosoma mansoni hypothetical protein 0.01 0.0507 0.0503
Loa Loa (eye worm) hypothetical protein 0.0462 0.2881 0.326
Trypanosoma cruzi ISWI complex protein 0.01 0.0507 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0195 0.113 0.1167
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0306 0.1861 0.1945
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0307 0.3282
Echinococcus granulosus histone lysine methyltransferase setb 0.0306 0.1861 0.1446
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0188 0.1083 0.0567
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0235 0.1391 0.0915
Schistosoma mansoni zinc finger protein 0.01 0.0507 0.0503
Loa Loa (eye worm) hypothetical protein 0.0054 0.0205 0.0195
Onchocerca volvulus 0.0195 0.113 0.0945
Brugia malayi Bromodomain containing protein 0.049 0.3065 0.2734
Loa Loa (eye worm) hypothetical protein 0.0251 0.1495 0.1672
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.039 0.2409 0.2066
Plasmodium vivax SET domain protein, putative 0.0195 0.113 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0111 0.0582 0.0583
Brugia malayi Pre-SET motif family protein 0.0195 0.113 0.027
Schistosoma mansoni microtubule-associated protein tau 0.146 0.9425 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0306 0.1861 0.1945
Echinococcus granulosus microtubule associated protein 2 0.146 0.9425 1
Leishmania major hypothetical protein, conserved 0.01 0.0507 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.1359 0.8768 1
Trypanosoma brucei ISWI complex protein 0.01 0.0507 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.039 0.2409 0.2066
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.0268 0.1951
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0307 0.3282
Echinococcus granulosus fetal alzheimer antigen falz 0.0147 0.0817 0.0266

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 443 nM Antimalarial activity against multi-drug-resistant Plasmodium falciparum W2 infected in human type A+ erythrocytes assessed as growth inhibition after 72 hrs by SYBR Green I assay ChEMBL. 25148516
EC50 (ADMET) > 30.2 uM Cytotoxicity against mouse J774 cells after 72 hrs by CellTiter 96 assay ChEMBL. 25148516

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25148516

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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