Detailed information for compound 161273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.364 | Formula: C16H21N4O2
  • H donors: 0 H acceptors: 1 LogP: 3.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [NH-]=[N+]=Nc1ccc(cc1)[C@@H]1C[C@@H]2CCC(C1C(=O)OC)N2C
  • InChi: 1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15?/m1/s1
  • InChiKey: AKKSGHAZLOYFMU-MXTXEEQBSA-N  

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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.038 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0898 0.1256 0.1256
Onchocerca volvulus 0.0898 0.1256 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1556 0.2199 0.2199
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1556 0.2199 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.3996 0.5699 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.3996 0.5699 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.3996 0.5699 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.1556 0.2199 0.3859
Loa Loa (eye worm) serotonin transporter b 0.0109 0.0125 0.0125
Brugia malayi Choline O-acetyltransferase 0.0898 0.1256 0.1256
Brugia malayi Choline O-acetyltransferase 0.0898 0.1256 0.1256
Loa Loa (eye worm) choline O-acetyltransferase 0.0898 0.1256 0.1256
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.0125 0.0125
Onchocerca volvulus 0.0898 0.1256 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.3996 0.5699 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Echinococcus multilocularis serotonin transporter 0.0109 0.0125 0.0219
Loa Loa (eye worm) hypothetical protein 0.6994 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.0125 0.0125
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.0125 0.5
Onchocerca volvulus 0.0898 0.1256 1
Onchocerca volvulus 0.0898 0.1256 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.1556 0.2199 0.2124
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.3996 0.5699 1
Echinococcus granulosus serotonin transporter 0.0109 0.0125 0.0219
Echinococcus granulosus choline O acetyltransferase 0.0898 0.1256 0.2203
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.0125 0.0125
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1556 0.2199 0.2199
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.038 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0267 0.0351 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0898 0.1256 0.1256
Onchocerca volvulus 0.0109 0.0125 0.0993
Leishmania major carnitine palmitoyltransferase-like protein 0.1556 0.2199 0.2124
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.0125 0.0993
Schistosoma mansoni choline o-acyltransferase 0.0898 0.1256 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0898 0.1256 0.1256
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.1556 0.2199 0.3859
Schistosoma mansoni choline o-acyltransferase 0.0898 0.1256 1
Echinococcus multilocularis choline O acetyltransferase 0.0898 0.1256 0.2203
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.0125 0.0993

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.12 nM Concentration required to inhibit 50% of radioligand binding ([3H]-WIN 35428) to the dopamine (DA) transporter in rat ChEMBL. 8071935

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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