Detailed information for compound 410963

Basic information

Technical information
  • TDR Targets ID: 410963
  • Name: N-(cyclohexylideneamino)-4-phenyl-1,3-thiazol -2-amine
  • MW: 271.381 | Formula: C15H17N3S
  • H donors: 1 H acceptors: 1 LogP: 4.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCC(=NNc2scc(n2)c2ccccc2)CC1
  • InChi: 1S/C15H17N3S/c1-3-7-12(8-4-1)14-11-19-15(16-14)18-17-13-9-5-2-6-10-13/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,18)
  • InChiKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(cyclohexylideneamino)-4-phenyl-thiazol-2-amine
  • N-(cyclohexylideneamino)-4-phenyl-2-thiazolamine
  • (cyclohexylideneamino)-(4-phenylthiazol-2-yl)amine
  • ZINC07350105

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens monoamine oxidase B Starlite/ChEMBL References
Bos taurus Monoamine oxidase B Starlite/ChEMBL References
Bos taurus Monoamine oxidase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial fission process protein 1 homolog Monoamine oxidase B   520 aa 454 aa 21.4 %
Brugia malayi amine oxidase, flavin-containing family protein Monoamine oxidase A   527 aa 472 aa 21.4 %
Dictyostelium discoideum amine oxidase Monoamine oxidase A   527 aa 492 aa 29.9 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   527 aa 546 aa 21.6 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   527 aa 552 aa 18.5 %
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %
Dictyostelium discoideum hypothetical protein Monoamine oxidase A   527 aa 542 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax apical sushi protein, putative 0.0232 0 0.5
Echinococcus multilocularis Tolloid protein 1 0.0441 0.2479 1
Echinococcus multilocularis fibrillin 1 0.0345 0.1337 0.5394
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1076 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0345 0.1337 0.2556
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0441 0.2479 0.4739
Toxoplasma gondii calcium binding egf domain-containing protein 0.0345 0.1337 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0345 0.1337 0.2556
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0501 0.3182 1
Schistosoma mansoni egf-like domain protein 0.0345 0.1337 0.4201
Loa Loa (eye worm) hypothetical protein 0.0244 0.014 0.0267
Echinococcus granulosus Tolloid protein 1 0.0441 0.2479 1
Echinococcus multilocularis laminin 0.0345 0.1337 0.5394
Brugia malayi Calcium binding EGF domain containing protein 0.0345 0.1337 0.6552
Onchocerca volvulus 0.0404 0.204 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0345 0.1337 1
Onchocerca volvulus Arrow homolog 0.0345 0.1337 0.6552
Loa Loa (eye worm) hypothetical protein 0.0673 0.523 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1 0.9102 0.5
Loa Loa (eye worm) hypothetical protein 0.0441 0.2479 0.4739
Loa Loa (eye worm) hypothetical protein 0.0404 0.204 0.3901
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0441 0.2479 0.7789
Loa Loa (eye worm) hypothetical protein 0.0345 0.1337 0.2556
Echinococcus granulosus laminin 0.0345 0.1337 0.5394
Onchocerca volvulus 0.0306 0.087 0.4264
Brugia malayi GCC2 and GCC3 family protein 0.0244 0.014 0.0685
Loa Loa (eye worm) hypothetical protein 0.0404 0.204 0.3901
Loa Loa (eye worm) hypothetical protein 0.0345 0.1337 0.2556
Brugia malayi Trypsin family protein 0.0404 0.204 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0345 0.1337 0.2556
Plasmodium falciparum apical sushi protein 0.0232 0 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0345 0.1337 0.6552
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0404 0.204 0.6412
Brugia malayi Fibulin-1 precursor 0.0345 0.1337 0.6552

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 99.9 % Antifungal activity against Candida albicans 1504 assessed as reduction in viability at 4 times MIC after 6 hrs by time kill assay ChEMBL. 26771245
IC50 (binding) = 4.31 Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay ChEMBL. 20579890
IC50 (binding) = 6.93 Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay ChEMBL. 20579890
IC50 (binding) = 116 nM Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay ChEMBL. 20579890
IC50 (binding) = 48351 nM Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay ChEMBL. 20579890
Ki (binding) = -7.69 Inhibition of bovine brain mitochondria MAOA ChEMBL. 17253676
Ki (binding) = -7.04 Inhibition of bovine brain mitochondria MAOB ChEMBL. 17253676
Log Ki (binding) = 7.04 Inhibition of bovine brain mitochondria MAOB ChEMBL. 17253676
Log Ki (binding) = 7.69 Inhibition of bovine brain mitochondria MAOA ChEMBL. 17253676
Selectivity index (binding) = 0.65 Selectivity index, pKi for MAOA/pKi for MAOB ChEMBL. 17253676

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

2 literature references were collected for this gene.

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