Detailed information for compound 1805660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.393 | Formula: C21H18N4O3
  • H donors: 1 H acceptors: 3 LogP: 4.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C(c2ccc(cc2)[N+](=O)[O-])N(NC(=O)c2c1cccc2)c1ccccc1
  • InChi: 1S/C21H18N4O3/c1-23-19-10-6-5-9-18(19)20(26)22-24(16-7-3-2-4-8-16)21(23)15-11-13-17(14-12-15)25(27)28/h2-14,21H,1H3,(H,22,26)
  • InChiKey: YAVKAJJIQHDVQA-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
Loa Loa (eye worm) proteasome subunit beta type 3 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Brugia malayi Proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Trypanosoma cruzi hslVU complex proteolytic subunit, threonine peptidase, Clan T(1), family T1B 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.0038 0.0378 0.0378
Echinococcus multilocularis proteasome (prosome, macropain) 0.0444 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0087 0.1527 0.1194
Leishmania major proteasome alpha 5 subunit, putative,20S proteasome subunit alpha 5, (putative) 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit alpha type 2 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit beta type 1 0.0087 0.1527 0.1527
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0038 0.0378 0.5
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.0038 0.0378 0.0378
Brugia malayi 20S proteasome alpha5 subunit 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 1 subunit, putative 0.0038 0.0378 0.0378
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome alpha 3 subunit, putative 0.0038 0.0378 0.0378
Plasmodium vivax proteasome subunit beta type-5, putative 0.0444 1 1
Schistosoma mansoni survival motor neuron protein 0.0056 0.0799 0.0438
Leishmania major hs1vu complex proteolytic subunit-like,hs1vu complex proteolytic subunit-like, threonine peptidase, Clan T(1), family T1B 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0038 0.0378 0.0378
Brugia malayi Proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0087 0.1527 0.1194
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0444 1 1
Leishmania major proteasome beta 7 subunit, putative 0.0038 0.0378 0.0378
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0087 0.1527 0.1194
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit beta type 2 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) follicle stimulating hormone receptor 0.027 0.5875 0.5875
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Plasmodium vivax proteasome subunit beta type-1, putative 0.0087 0.1527 0.1194
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 2 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome beta 6 subunit 0.0087 0.1527 0.1527
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0444 1 1
Leishmania major proteasome beta 2 subunit, putative 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 1 subunit, putative 0.0038 0.0378 0.0378
Leishmania major proteasome beta 3 subunit, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Toxoplasma gondii proteasome subunit beta type, putative 0.0444 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.601 0.5853
Brugia malayi proteasome subunit alpha type 6 0.0038 0.0378 0.0378
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0444 1 1
Trypanosoma brucei proteasome beta 2 subunit, putative 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit alpha type 1 0.0038 0.0378 0.0378
Brugia malayi Proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0444 1 1
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit alpha type 4 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit alpha type 3 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome subunit beta type 1 0.0087 0.1527 0.1527
Trypanosoma brucei proteasome beta-1 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.0038 0.0378 0.0378
Brugia malayi Proteasome subunit alpha type 7-1 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0444 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0087 0.1527 0.1194
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.0038 0.0378 0.0378
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0087 0.1527 0.1527
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0087 0.1527 0.1194
Giardia lamblia Proteasome subunit beta type 1 0.0087 0.1527 0.1194
Mycobacterium ulcerans proteasome PrcB 0.0444 1 1
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.0038 0.0378 0.0378
Schistosoma mansoni hypothetical protein 0.0056 0.0799 0.0438
Trypanosoma cruzi 20S proteasome subunit 0.0038 0.0378 0.0378
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0444 1 1
Brugia malayi Proteasome subunit alpha type 1 0.0038 0.0378 0.0378
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Leishmania major proteasome beta 2 subunit, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) hypothetical protein 0.0276 0.601 0.601
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0038 0.0378 0.0378
Leishmania major proteasome alpha 3 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.0038 0.0378 0.0378
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.601 0.5853
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0087 0.1527 0.1527
Trypanosoma brucei proteasome beta 7 subunit 0.0038 0.0378 0.0378
Loa Loa (eye worm) PAS-3 protein 0.0038 0.0378 0.0378
Brugia malayi follicle stimulating hormone receptor 0.027 0.5875 0.5875
Trypanosoma brucei proteasome beta 3 subunit, putative 0.0038 0.0378 0.0378
Echinococcus granulosus proteasome prosome macropain 0.0444 1 1
Onchocerca volvulus 0.0056 0.0799 1
Trypanosoma cruzi ATP-dependent protease subunit HslV, putative 0.0038 0.0378 0.0378
Leishmania major proteasome beta-1 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome alpha 1 subunit, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0444 1 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0087 0.1527 0.1194
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma brucei ATP-dependent protease subunit HslV 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0087 0.1527 0.1527
Trypanosoma cruzi proteasome subunit alpha type-1, putative 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome alpha 2 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0444 1 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0038 0.0378 0.0378
Plasmodium falciparum proteasome subunit beta type-5 0.0444 1 1
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.0038 0.0378 0.0378
Leishmania major proteasome beta 5 subunit, putative 0.0444 1 1
Trypanosoma cruzi proteasome beta 2 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.0038 0.0378 0.0378
Trypanosoma brucei proteasome subunit alpha type-5, putative 0.0038 0.0378 0.0378
Brugia malayi hypothetical protein 0.0276 0.601 0.601
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0799 0.0799
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378
Brugia malayi proteasome subunit beta type 3 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.0038 0.0378 0.0378
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0038 0.0378 0.0378
Trypanosoma brucei Proteasome subunit A N-terminal signature/Proteasome subunit, putative 0.0038 0.0378 0.0378
Trypanosoma cruzi proteasome beta 7 subunit, putative 0.0038 0.0378 0.0378
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0087 0.1527 0.1194
Trypanosoma brucei proteasome alpha 7 subunit 0.0038 0.0378 0.0378
Mycobacterium ulcerans proteasome PrcA 0.0038 0.0378 0.0378
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0444 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0444 1 1
Trypanosoma brucei proteasome alpha 7 subunit, putative 0.0038 0.0378 0.0378

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Neurotoxicity against Mus musculus albino (mouse) at 3 mg/kg, ip after 30 min by rotarod test ChEMBL. No reference
Activity (ADMET) = 0 % Neurotoxicity against Mus musculus albino (mouse) assessed as inability to climb horizontal screen at 3 mg/kg, ip after 30 min by horizontal screen test relative to control ChEMBL. No reference
Activity (ADMET) = 0 % Neurotoxicity against Mus musculus albino (mouse) assessed as fall from horizontal screen at 3 mg/kg, ip after 30 min by horizontal screen test relative to control ChEMBL. No reference
Activity (functional) = 50 % Antipsychotic activity in Mus musculus albino (mouse) assessed as ptosis at 3 mg/kg, ip relative to control ChEMBL. No reference
Inhibition (functional) Anticonvulsant activity in Mus musculus albino (mouse) assessed as inhibition of PTZ-induced seizure at 3 mg/kg, ip administered 1 hr prior to PTZ-challenge measured after 2 to 4 min relative to control ChEMBL. No reference
TIME (functional) = 125 s CNS depressant activity in Mus musculus albino (mouse) assessed as immobility time at 3 mg/kg, ip measured after 24 hr by forced swim test (Rvb = 120 +/- 5.1 secs) ChEMBL. No reference

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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