Detailed information for compound 1136514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.131 | Formula: C13H8BrFN4O
  • H donors: 2 H acceptors: 3 LogP: 2.78 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)Nc1n[nH]c2c1cc(Br)cn2
  • InChi: 1S/C13H8BrFN4O/c14-8-5-10-11(16-6-8)18-19-12(10)17-13(20)7-1-3-9(15)4-2-7/h1-6H,(H2,16,17,18,19,20)
  • InChiKey: PNNIVLLCRGDMGW-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
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0869 1
Schistosoma mansoni hypothetical protein 0.0034 0.0521 0.1293
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0022 0.0189 0.0546
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1396 0.3461
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.4033 0.4033
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0057 0.1176 0.6421
Leishmania major 4-coumarate:coa ligase-like protein 0.0076 0.1726 1
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.113 0.9529
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0076 0.1726 1
Loa Loa (eye worm) acetyltransferase 0.0157 0.4033 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0076 0.1726 1
Brugia malayi AMP-binding enzyme family protein 0.0076 0.1726 0.428
Loa Loa (eye worm) RNA binding protein 0.0065 0.1396 0.3461
Brugia malayi RNA binding protein 0.0065 0.1396 0.3461
Mycobacterium ulcerans bacterioferritin BfrB 0.0036 0.0563 0.2428
Mycobacterium ulcerans acyl-CoA synthetase 0.0076 0.1726 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1176 0.2916
Echinococcus granulosus expressed protein 0.0036 0.0563 0.0563
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.3337 0.8274
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.097 0.2406
Echinococcus granulosus ferritin 0.0036 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0076 0.1726 0.428
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0189 0.0546
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0022 0.0189 0.047
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.113 1
Brugia malayi hypothetical protein 0.0036 0.057 0.1414
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.113 0.9529
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1396 0.3461
Plasmodium falciparum acyl-CoA synthetase 0.0057 0.1176 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1396 0.3461
Entamoeba histolytica acyl-CoA synthetase, putative 0.0076 0.1726 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1396 0.3461
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0869 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1396 0.3461
Mycobacterium ulcerans bacterioferritin BfrA 0.0036 0.0563 0.2428
Loa Loa (eye worm) hypothetical protein 0.0034 0.0521 0.1293
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0259 0.0259
Brugia malayi AMP-binding enzyme family protein 0.0076 0.1726 0.428
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.4033 1
Brugia malayi AMP-binding enzyme family protein 0.0076 0.1726 0.428
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.3337 0.8274
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0076 0.1726 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0022 0.0189 0.0546
Echinococcus granulosus tar DNA binding protein 0.0065 0.1396 0.1396
Loa Loa (eye worm) hypothetical protein 0.0057 0.1176 0.2916
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0189 0.0546
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0022 0.0189 0.0546
Schistosoma mansoni thyroid hormone receptor 0.0136 0.3424 0.849
Leishmania major hypothetical protein, conserved 0.0055 0.113 0.6119
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.113 0.9529
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.3136 0.3136
Loa Loa (eye worm) hypothetical protein 0.0076 0.1726 0.428
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0759 0.3707
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0022 0.0189 0.047
Loa Loa (eye worm) oxidoreductase 0.0022 0.0189 0.047
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0869 0.6886
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0076 0.1726 1
Schistosoma mansoni ferritin light chain 0.0036 0.0563 0.1395
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.1087 0.6071
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.097 0.2406
Brugia malayi TAR-binding protein 0.0065 0.1396 0.3461
Loa Loa (eye worm) hypothetical protein 0.0022 0.0189 0.047
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.113 1
Loa Loa (eye worm) hypothetical protein 0.005 0.097 0.2406
Schistosoma mansoni hypothetical protein 0.0025 0.0259 0.0642
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0022 0.0189 0.0189
Echinococcus multilocularis tumor protein p63 0.0367 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1176 0.2916
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0036 0.0563 0.2428
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.3907 0.3907
Onchocerca volvulus 0.0076 0.1726 1
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0189 0.047
Entamoeba histolytica acyl-coA synthetase, putative 0.0076 0.1726 1
Schistosoma mansoni acetyl-CoA synthetase 0.0022 0.0189 0.047
Brugia malayi hypothetical protein 0.0055 0.113 0.2801
Echinococcus multilocularis expressed protein 0.0036 0.0563 0.0563
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1396 0.3461
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0076 0.1726 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.3136 0.3136
Schistosoma mansoni ferritin 0.0036 0.0563 0.1395
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0869 0.7227
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0036 0.0563 0.2841
Schistosoma mansoni ferritin 0.0036 0.0563 0.1395
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0869 0.0869
Trichomonas vaginalis ferritin, putative 0.0036 0.0563 0.549
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0521 0.1293
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0189 0.047
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0076 0.1726 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.1087 0.6071
Mycobacterium ulcerans acyl-CoA synthetase 0.0076 0.1726 1
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.4033 1
Brugia malayi MH2 domain containing protein 0.0133 0.3337 0.8274
Leishmania major 4-coumarate:coa ligase-like protein 0.0076 0.1726 1
Treponema pallidum bacterioferrin (TpF1) 0.0036 0.0563 0.5
Schistosoma mansoni ferritin light chain 0.0036 0.0563 0.1395
Loa Loa (eye worm) hypothetical protein 0.0022 0.0189 0.047
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1396 0.3461
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.108 0.2679
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0022 0.0189 0.047
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0869 0.7227
Entamoeba histolytica acyl-CoA synthetase, putative 0.0076 0.1726 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0022 0.0189 0.0546
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0022 0.0189 0.0546
Loa Loa (eye worm) hypothetical protein 0.0054 0.108 0.2679
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0759 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.3424 0.3424
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0076 0.1726 1
Schistosoma mansoni thyroid hormone receptor 0.0136 0.3424 0.849
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1396 0.3461
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.113 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0189 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0076 0.1726 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0759 0.5773
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0036 0.0563 0.5
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0022 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0057 0.1176 0.2916
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0022 0.0189 0.047
Loa Loa (eye worm) hypothetical protein 0.0057 0.1176 0.2916
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0189 0.047
Schistosoma mansoni apoferritin-2 0.0036 0.0563 0.1395
Loa Loa (eye worm) hypothetical protein 0.0076 0.1726 0.428
Leishmania major 4-coumarate:coa ligase-like protein 0.0076 0.1726 1
Brugia malayi AMP-binding enzyme family protein 0.0022 0.0189 0.047
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0036 0.0563 0.2841
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.1087 0.6071
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.113 1
Schistosoma mansoni hypothetical protein 0.0126 0.3136 0.7776
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0054 0.1087 0.6071
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0057 0.1176 0.5
Schistosoma mansoni ferritin 0.0036 0.0563 0.1395
Schistosoma mansoni apoferritin-2 0.0036 0.0563 0.1395
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0259 0.0259
Plasmodium vivax acyl-CoA synthetase, putative 0.0057 0.1176 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0022 0.0189 0.0546
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0057 0.1176 0.6617
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.097 0.2406
Onchocerca volvulus 0.0054 0.108 0.5797
Echinococcus multilocularis ferritin 0.0036 0.0563 0.0563
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0022 0.0189 0.0546
Schistosoma mansoni ferritin 0.0036 0.0563 0.1395
Mycobacterium ulcerans hypothetical protein 0.0076 0.1726 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0076 0.1726 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.113 0.2801
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0022 0.0189 0.0546
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1396 0.1396

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 44.1 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 20621733
IC50 (functional) = 50.03 uM Cytotoxicity against human A2780 cells after 48 hrs by MTT assay ChEMBL. 20621733
IC50 (functional) > 200 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 20621733

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

Bibliographic References

No literature references available for this target.

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