Detailed information for compound 411079

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.684 | Formula: C15H8ClF3N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)c1nn(c(=O)o1)c1ccc(cc1)C(F)(F)F)O
  • InChi: 1S/C15H8ClF3N2O3/c16-9-3-6-12(22)11(7-9)13-20-21(14(23)24-13)10-4-1-8(2-5-10)15(17,18)19/h1-7,22H
  • InChiKey: AJCSNOSWPBAMCW-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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0019 0.0023
Schistosoma mansoni carbonic anhydrase 0.1545 0.2732 0.3257
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.4698 0.8387 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0197 0.0197
Echinococcus granulosus carbonic anhydrase 0.2511 0.4465 0.5314
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1322 0.2333 0.2781
Schistosoma mansoni carbonic anhydrase-related 0.2511 0.4465 0.5324
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0072 0.0228
Echinococcus multilocularis carbonic anhydrase 0.2511 0.4465 0.5313
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.024 0.0393 0.0469
Loa Loa (eye worm) hypothetical protein 0.0089 0.0121 0.0121
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.0072 0.0086
Mycobacterium ulcerans carbonic anhydrase 0.1545 0.2732 0.955
Echinococcus granulosus L aminoadipate semialdehyde 0.0089 0.0121 0.0124
Loa Loa (eye worm) cytochrome P450 family protein 0.0024 0.0006 0.0006
Schistosoma mansoni carbonic anhydrase-related 0.2511 0.4465 0.5324
Echinococcus granulosus microtubule associated protein 2 0.0736 0.1282 0.1511
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0019 0.0023
Echinococcus multilocularis microtubule associated protein 2 0.0736 0.1282 0.1509
Echinococcus multilocularis carbonic anhydrase II 0.4698 0.8387 1
Onchocerca volvulus 0.0089 0.0121 0.292
Echinococcus granulosus carbonic anhydrase 0.2511 0.4465 0.5314
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2511 0.4465 0.5324
Echinococcus multilocularis L aminoadipate semialdehyde 0.0089 0.0121 0.0122
Leishmania major carbonic anhydrase family protein, putative 0.1545 0.2732 0.3252
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0035 0.0024 0.0021
Onchocerca volvulus 0.0218 0.0353 0.8497
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0089 0.0121 0.0144
Onchocerca volvulus Huntingtin homolog 0.0131 0.0197 0.4733
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.0072 0.0358
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4698 0.8387 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0019 0.0019
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4698 0.8387 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0039 0.0018
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0043 0.0039 0.0179
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0072 0.0065
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0019 0.0023
Brugia malayi hypothetical protein 0.0131 0.0197 0.0234
Trichomonas vaginalis conserved hypothetical protein 0.1616 0.286 1
Entamoeba histolytica acetyltransferase, putative 0.0075 0.0097 0.0329
Brugia malayi Pre-SET motif family protein 0.0032 0.0019 0.0023
Mycobacterium leprae PROBABLE TRANSFERASE 0.0072 0.0092 0.0311
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2511 0.4465 0.5324
Plasmodium vivax sulfate transporter, putative 0.0035 0.0024 1
Echinococcus multilocularis carbonic anhydrase 0.2511 0.4465 0.5313
Echinococcus granulosus carbonic anhydrase 0.2511 0.4465 0.5314
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0035 0.0024 0.0039
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1038 0.1823 1
Entamoeba histolytica ankyrin, putative 0.0075 0.0097 0.0329
Onchocerca volvulus 0.0072 0.0092 0.2207
Onchocerca volvulus Putative sulfate transporter 0.0218 0.0353 0.8497
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0035 0.0024 0.0039
Onchocerca volvulus 0.0022 0.0001 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0019 0.0023
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.0072 0.0078
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2511 0.4465 0.4465
Brugia malayi Cytochrome P450 family protein 0.0024 0.0006 0.0006
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0065 0.0065
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2511 0.4465 0.5324
Loa Loa (eye worm) hypothetical protein 0.0131 0.0197 0.0197
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0075 0.0097 0.0494
Onchocerca volvulus 0.0032 0.0019 0.0466
Mycobacterium ulcerans transferase 0.0072 0.0092 0.0297
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0966 0.1695 0.9293
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0039 0.0039
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2511 0.4465 0.5324
Trichomonas vaginalis conserved hypothetical protein 0.1616 0.286 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4698 0.8387 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0039 0.0114
Wolbachia endosymbiont of Brugia malayi carbonic anhydrase 0.0043 0.0039 0.3612
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.083 0.1451 0.7949
Mycobacterium ulcerans carbonic anhydrase 0.1616 0.286 1
Leishmania major carbonic anhydrase-like protein 0.4698 0.8387 1
Entamoeba histolytica carbonic anhydrase, putative 0.1545 0.2732 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0089 0.0121 0.0144
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0035 0.0024 0.0061
Chlamydia trachomatis sulfate transporter 0.0035 0.0024 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4698 0.8387 0.8387
Schistosoma mansoni carbonic anhydrase 0.2511 0.4465 0.5324
Trichomonas vaginalis set domain proteins, putative 0.0253 0.0415 0.1169
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0.0007 0.5
Loa Loa (eye worm) hypothetical protein 0.2511 0.4465 0.4465
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0019 0.0028
Plasmodium falciparum carbonic anhydrase 0.2511 0.4465 1
Onchocerca volvulus Huntingtin homolog 0.0131 0.0197 0.4733
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4698 0.8387 1
Echinococcus granulosus carbonic anhydrase II 0.4698 0.8387 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.036 0.036
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4698 0.8387 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0001 0.0001
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0075 0.0097 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0019 0.7068
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0072 0.0063
Schistosoma mansoni hypothetical protein 0.2511 0.4465 0.5324
Schistosoma mansoni microtubule-associated protein tau 0.0736 0.1282 0.1529
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0075 0.0097 1
Brugia malayi Pre-SET motif family protein 0.0222 0.036 0.043
Loa Loa (eye worm) carbonic anhydrase 3 0.4698 0.8387 0.8387
Echinococcus multilocularis carbonic anhydrase 0.2511 0.4465 0.5313
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0035 0.0024 0.0061
Mycobacterium ulcerans integral membrane transporter 0.0035 0.0024 0.0061
Toxoplasma gondii hypothetical protein 0.2511 0.4465 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0252 0.0414 0.2238
Mycobacterium leprae Probable transmembrane transport protein 0.0252 0.0414 0.1492
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0043 0.0039 0.0119
Loa Loa (eye worm) hypothetical protein 0.2511 0.4465 0.4465
Trypanosoma brucei carbonic anhydrase-like protein 0.4698 0.8387 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0039 0.0018
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2511 0.4465 0.5324
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0019 0.0003
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0072 0.0086
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1545 0.2732 1
Schistosoma mansoni carbonic anhydrase-related 0.2511 0.4465 0.5324
Leishmania major hypothetical protein, conserved 0.0043 0.0039 0.0039
Echinococcus granulosus dynactin 5 p25 0.0075 0.0097 0.0095
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0072 0.0228
Onchocerca volvulus 0.0253 0.0415 1

Activities

Activity type Activity value Assay description Source Reference
Solubility 0 Solubility in MBS buffer at 20 uM ChEMBL. 17266205

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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