Detailed information for compound 1503874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.898 | Formula: C25H19ClN4O
  • H donors: 2 H acceptors: 1 LogP: 4.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2N=C(c3ccccc3)[C@H]([C@@H](c2c(=O)[nH]1)c1ccccc1Cl)c1ccccc1
  • InChi: 1S/C25H19ClN4O/c26-18-14-8-7-13-17(18)20-19(15-9-3-1-4-10-15)22(16-11-5-2-6-12-16)28-23-21(20)24(31)30-25(27)29-23/h1-14,19-20H,(H3,27,29,30,31)/t19-,20-/m0/s1
  • InChiKey: AMSWXNWELKBZLU-PMACEKPBSA-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 proteasome PrcB 0.0333 0.1682 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1186 1 1
Brugia malayi proteasome subunit beta type 1 0.0258 0.0959 0.2554
Loa Loa (eye worm) hypothetical protein 0.0161 0.0007 0.0007
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0333 0.1682 0.1682
Loa Loa (eye worm) hypothetical protein 0.0161 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0418 0.2516 0.2516
Brugia malayi hypothetical protein 0.0545 0.3754 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0161 0.0007 0.0019
Echinococcus multilocularis serotonin transporter 0.0161 0.0007 0.0007
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0258 0.0959 0.0959
Echinococcus multilocularis proteasome (prosome, macropain) 0.0333 0.1682 0.1682
Giardia lamblia Proteasome subunit beta type 1 0.0258 0.0959 0.5699
Loa Loa (eye worm) hypothetical protein 0.0161 0.0007 0.0007
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0258 0.0959 0.5699
Echinococcus granulosus proteasome prosome macropain 0.0333 0.1682 0.1682
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0333 0.1682 1
Plasmodium falciparum proteasome subunit beta type-5 0.0333 0.1682 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0333 0.1682 0.5
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0258 0.0959 0.5699
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0258 0.0959 0.5699
Loa Loa (eye worm) norepinephrine transporter 0.0161 0.0007 0.0007
Toxoplasma gondii proteasome subunit beta type, putative 0.0333 0.1682 1
Loa Loa (eye worm) serotonin transporter b 0.0161 0.0007 0.0007
Brugia malayi Proteasome A-type and B-type family protein 0.0333 0.1682 0.4482
Onchocerca volvulus 0.0161 0.0007 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0161 0.0007 0.0007
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0258 0.0959 0.5699
Trypanosoma brucei proteasome beta 6 subunit 0.0258 0.0959 0.5699
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0258 0.0959 0.0959
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0333 0.1682 1
Loa Loa (eye worm) hypothetical protein 0.0418 0.2516 0.2516
Plasmodium vivax proteasome subunit beta type-1, putative 0.0258 0.0959 0.5699
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0333 0.1682 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0258 0.0959 0.5699
Treponema pallidum sodium- and chloride- dependent transporter 0.0161 0.0007 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0333 0.1682 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0333 0.1682 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0258 0.0959 0.0959
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0258 0.0959 0.5699
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1186 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0258 0.0959 0.0959
Plasmodium vivax proteasome subunit beta type-5, putative 0.0333 0.1682 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1186 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0333 0.1682 1
Echinococcus granulosus serotonin transporter 0.0161 0.0007 0.0007
Loa Loa (eye worm) solute carrier family 6 member 4 0.0161 0.0007 0.0007
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0333 0.1682 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0161 0.0007 0.0007
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0258 0.0959 0.5699
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0333 0.1682 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0333 0.1682 0.1682

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.565 ug ml-1 Cytotoxicity against human SGC7901 cells assessed as cell mortality after 20 hrs by MTT assay ChEMBL. 21296573

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21296573

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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