Detailed information for compound 422402

Basic information

Technical information
  • TDR Targets ID: 422402
  • Name: 4-(1-adamantyl)-N-[(E)-thiophen-2-ylmethylide neamino]quinoline-2-carboxamide
  • MW: 415.551 | Formula: C25H25N3OS
  • H donors: 1 H acceptors: 2 LogP: 6.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)N/N=C/c1cccs1
  • InChi: 1S/C25H25N3OS/c29-24(28-26-15-19-4-3-7-30-19)23-11-21(20-5-1-2-6-22(20)27-23)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,15-18H,8-10,12-14H2,(H,28,29)/b26-15+
  • InChiKey: DSNMAJSGWLLANW-CVKSISIWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(1-adamantyl)-N-[(E)-2-thienylmethyleneamino]quinoline-2-carboxamide
  • 4-(1-adamantyl)-N-[(E)-2-thienylmethyleneamino]-2-quinolinecarboxamide
  • 4-(1-adamantyl)-N-[(E)-2-thenylideneamino]quinaldamide
  • 4-(1-adamantyl)-N-(thiophen-2-ylmethylideneamino)quinoline-2-carboxamide
  • 4-(1-adamantyl)-N-(2-thienylmethyleneamino)quinoline-2-carboxamide
  • 4-(1-adamantyl)-N-(2-thienylmethyleneamino)-2-quinolinecarboxamide
  • 4-(1-adamantyl)-N-(2-thienylmethyleneamino)quinaldamide
  • 4-Adamantan-1-yl-quinoline-2-carboxylic acid thiophen-2-yl-methylene-hydrazide
  • AIDS-176992
  • AIDS176992

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 multilocularis endonuclease exonuclease phosphatase 0.0523809 0.559406 1
Echinococcus multilocularis histone acetyltransferase myst3 0.00435833 0.0167666 0.0290295
Echinococcus multilocularis carboxylesterase 5A 0.00666565 0.0428386 0.0756813
Echinococcus granulosus metabotropic glutamate receptor 2 0.003535 0.00746329 0.0123827
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00382315 0.0107192 0.0176045
Loa Loa (eye worm) mbt repeat family protein 0.0313008 0.321207 0.554741
Plasmodium vivax JmjC domain containing protein 0.00287452 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00666565 0.0428386 0.0731702
Echinococcus granulosus chromobox protein 2 0.0187575 0.179472 0.320166
Brugia malayi jmjC domain containing protein 0.0139869 0.125566 0.216286
Loa Loa (eye worm) carboxylesterase 0.00666565 0.0428386 0.0731702
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0413981 0.435304 0.777938
Plasmodium falciparum JmjC domain-containing protein, putative 0.00287452 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0139869 0.125566 0.216286
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00666565 0.0428386 0.0423185
Echinococcus multilocularis chromobox protein 2 0.0187575 0.179472 0.320166
Echinococcus granulosus histone acetyltransferase MYST2 0.0123251 0.106788 0.19011
Echinococcus multilocularis acetylcholinesterase 0.00666565 0.0428386 0.0756813
Echinococcus granulosus metabotropic glutamate receptor 5 0.00519509 0.0262216 0.0459479
Schistosoma mansoni hypothetical protein 0.0913727 1 1
Brugia malayi Carboxylesterase family protein 0.00666565 0.0428386 0.0731702
Schistosoma mansoni phd finger protein 0.00435833 0.0167666 0.0162323
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0123251 0.106788 0.19011
Echinococcus granulosus histone acetyltransferase myst3 0.00435833 0.0167666 0.0290295
Echinococcus multilocularis acetylcholinesterase 0.00666565 0.0428386 0.0756813
Brugia malayi mbt repeat family protein 0.0313008 0.321207 0.554741
Echinococcus multilocularis histone acetyltransferase MYST2 0.0123251 0.106788 0.19011
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0117883 0.100723 0.179256
Brugia malayi Metabotropic glutamate receptor precursor. 0.00421993 0.0152028 0.0253609
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.075803 0.0753008
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0413981 0.435304 0.777938
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0540783 0.578586 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.003535 0.00746329 0.0123827
Echinococcus multilocularis SAM and MBT domain containing protein 0.0450066 0.476078 0.850897
Toxoplasma gondii PLU-1 family protein 0.00440392 0.0172818 1
Loa Loa (eye worm) hypothetical protein 0.0540783 0.578586 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0123251 0.106788 0.106303
Echinococcus granulosus polycomb protein SCMH1 0.0290821 0.296137 0.52892
Echinococcus granulosus acetylcholinesterase 0.00666565 0.0428386 0.0756813
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.296137 0.295755
Echinococcus granulosus SAM and MBT domain containing protein 0.0450066 0.476078 0.850897
Schistosoma mansoni metabotropic glutamate receptor 0.003535 0.00746329 0.00692398
Echinococcus multilocularis lysine specific demethylase 5A 0.00764007 0.0538492 0.0953832
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0523809 0.559406 1
Echinococcus granulosus lysine specific demethylase 5A 0.00958295 0.075803 0.134666
Loa Loa (eye worm) hypothetical protein 0.00666565 0.0428386 0.0731702
Echinococcus granulosus carboxylesterase 5A 0.00666565 0.0428386 0.0756813
Brugia malayi mbt repeat family protein 0.0540783 0.578586 1
Loa Loa (eye worm) MBCTL1 0.0123251 0.106788 0.183802
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.075803 0.0753008
Loa Loa (eye worm) hypothetical protein 0.0123251 0.106788 0.183802
Loa Loa (eye worm) glutamate receptor 0.00421993 0.0152028 0.0253609
Loa Loa (eye worm) acetylcholinesterase 1 0.00666565 0.0428386 0.0731702
Brugia malayi Carboxylesterase family protein 0.00666565 0.0428386 0.0731702
Schistosoma mansoni chromobox protein 0.0187575 0.179472 0.179026
Echinococcus multilocularis polycomb protein SCMH1 0.0290821 0.296137 0.52892
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0123251 0.106788 0.19011
Schistosoma mansoni hypothetical protein 0.0413981 0.435304 0.434997
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00519509 0.0262216 0.0459479
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0123251 0.106788 0.183802
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0450066 0.476078 0.475794
Loa Loa (eye worm) hypothetical protein 0.00519509 0.0262216 0.0444233
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.296137 0.295755
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0047983 0.0217381 0.0212065
Echinococcus granulosus acetylcholinesterase 0.00666565 0.0428386 0.0756813
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0117883 0.100723 0.179256

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = -7.12 Antimycobacterial activity against drug-sensitive Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 17107805
Inhibition (functional) = 99 % Antimycobacterial activity against drug-sensitive Mycobacterium tuberculosis H37Rv at 3.125 ug/mL relative to isoniazid by microplate alamar blue assay ChEMBL. 17107805
Inhibition (functional) = 99 % Antimycobacterial activity against drug-sensitive Mycobacterium tuberculosis H37Rv at 3.125 ug/mL relative to isoniazid by microplate alamar blue assay ChEMBL. 17107805
Log IC50 (functional) = 7.12 Antimycobacterial activity against drug-sensitive Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 17107805

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis ChEMBL23 17107805

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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