Detailed information for compound 82164

Basic information

Technical information
  • TDR Targets ID: 82164
  • Name: [2-amino-5-bromo-4-(4-phenylphenyl)thiophen-3 -yl]-phenylmethanone
  • MW: 434.348 | Formula: C23H16BrNOS
  • H donors: 1 H acceptors: 1 LogP: 7.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1sc(c(c1C(=O)c1ccccc1)c1ccc(cc1)c1ccccc1)Br
  • InChi: 1S/C23H16BrNOS/c24-22-19(17-13-11-16(12-14-17)15-7-3-1-4-8-15)20(23(25)27-22)21(26)18-9-5-2-6-10-18/h1-14H,25H2
  • InChiKey: YGDOSJDDFDCTHX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-amino-5-bromo-4-(4-phenylphenyl)-3-thienyl]-phenyl-methanone
  • [2-amino-5-bromo-4-(4-phenylphenyl)-3-thienyl]-phenylmethanone
  • [2-azanyl-5-bromo-4-(4-phenylphenyl)thiophen-3-yl]-phenyl-methanone
  • [2-amino-5-bromo-4-(4-phenylphenyl)thiophen-3-yl]-phenyl-methanone

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
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0301 0.1611 0.3066
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0281 0.149 0.2831
Brugia malayi jmjC domain containing protein 0.0059 0.0143 0.0586
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0181 0.0884 1
Trichomonas vaginalis conserved hypothetical protein 0.0984 0.5752 1
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0143 0.1619
Loa Loa (eye worm) hypothetical protein 0.0438 0.2443 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0042 0.0042 0.047
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0042 0.0042 0.047
Brugia malayi orotate phosphoribosyltransferase family protein 0.0042 0.0042 0.017
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0398 0.2201 0.422
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0851 0.495 0.8594
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0139 0.0626 0.1024
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 0.1475
Echinococcus granulosus adenine phosphoribosyltransferase 0.0042 0.0042 0.047
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0042 0.0042 0.047
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0884 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0139 0.0626 0.1143
Loa Loa (eye worm) runx1 0.0055 0.0118 0.0316
Loa Loa (eye worm) hypothetical protein 0.0438 0.2443 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0143 0.1619
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0042 0.0042 0.047
Brugia malayi hypothetical protein 0.0129 0.0566 0.2319
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0169 0.0808 0.1497
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0169 0.0808 0.0857
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0851 0.495 0.9592
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0143 0.1619
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0143 0.0423
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium ulcerans lipoprotein LpqF 0.0135 0.0603 0.0628
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0422 0.2346 0.4035
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0042 0.0042 0.047
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0042 0.0042 0.047
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1515 0.8976 1
Onchocerca volvulus 0.0181 0.0884 0.3509
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0984 0.5752 0.6392
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0143 0.1619
Echinococcus multilocularis Protein lozenge 0.0055 0.0118 0.133
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0181 0.0884 0.0943
Treponema pallidum hypothetical protein 0.0169 0.0808 0.0769
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.0984 0.5752 0.5735
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0398 0.2201 0.3781
Chlamydia trachomatis transglycolase/transpeptidase 0.158 0.9372 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0135 0.0603 0.1097
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.158 0.9372 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0169 0.0808 0.1341
Schistosoma mansoni lozenge 0.0055 0.0118 0.133
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0886 0.5158 0.5726
Onchocerca volvulus 0.0438 0.2443 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0886 0.5158 0.8959
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0884 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0181 0.0884 0.3619
Brugia malayi hypothetical protein 0.0438 0.2443 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0042 0.0042 0.047
Loa Loa (eye worm) hypothetical protein 0.0336 0.1823 0.742
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0422 0.2346 0.4503
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0281 0.149 0.1621
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0135 0.0603 0.0983
Schistosoma mansoni uracil phosphoribosyltransferase 0.0042 0.0042 0.047
Brugia malayi jmjC domain containing protein 0.0059 0.0143 0.0586
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0042 0.0042 0.047
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0143 0.1619
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0851 0.495 0.5493
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0884 1
Leishmania major xanthine phosphoribosyltransferase 0.0181 0.0884 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0143 0.1619
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0398 0.2201 0.2417
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0984 0.5752 1
Brugia malayi Adenine phosphoribosyltransferase 0.0042 0.0042 0.017
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0886 0.5158 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0884 1
Giardia lamblia Guanine phosphoribosyltransferase 0.0181 0.0884 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0884 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.158 0.9372 0.9369
Trypanosoma brucei beta lactamase 0.0135 0.0603 0.6664
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0143 0.1619
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0884 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 42.7 % Dissociation of [3H]-N6-cyclohexyladenosine ([3H]-CHA) from CHO-K1 membrane expressing human adenosine A1 receptor after treament with allosteric enhancer at 100 microM and (R)-PIA ChEMBL. 12723950
Activity (binding) = 42.7 % Dissociation of [3H]-N6-cyclohexyladenosine ([3H]-CHA) from CHO-K1 membrane expressing human adenosine A1 receptor after treament with allosteric enhancer at 100 microM and (R)-PIA ChEMBL. 12723950

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

1 literature reference was collected for this gene.

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