Detailed information for compound 920971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.881 | Formula: C22H21ClN4O2
  • H donors: 1 H acceptors: 4 LogP: 3.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CN(CCN1C(=O)c1ccc(cc1)c1cccc(c1)Cl)c1ncccn1
  • InChi: 1S/C22H21ClN4O2/c23-19-4-1-3-18(13-19)16-5-7-17(8-6-16)21(29)27-12-11-26(14-20(27)15-28)22-24-9-2-10-25-22/h1-10,13,20,28H,11-12,14-15H2
  • InChiKey: VXTAPSQWHHAYRC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter), member 7 636 aa 607 aa 41.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0079 0.0824 0.0784
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.1278 0.0495
Loa Loa (eye worm) hypothetical protein 0.0159 0.3003 0.7029
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0159 0.3003 0.2375
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.1278 0.0495
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.1278 0.0495
Echinococcus multilocularis prolyl endopeptidase 0.0159 0.3003 0.2375
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0079 0.0824 0.0784
Trypanosoma cruzi prolyl endopeptidase 0.0159 0.3003 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0205 0.4273 0.3759
Loa Loa (eye worm) hypothetical protein 0.0096 0.1278 0.2991
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0079 0.0824 0.0784
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0079 0.0824 0.0784
Toxoplasma gondii prolyl endopeptidase 0.0159 0.3003 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0414 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0205 0.4273 0.3759
Loa Loa (eye worm) prolyl oligopeptidase 0.0205 0.4273 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0205 0.4273 0.3759
Brugia malayi prolyl oligopeptidase family protein 0.0159 0.3003 0.7029
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.1278 0.0495
Echinococcus granulosus prolyl endopeptidase 0.0159 0.3003 0.2375
Trypanosoma brucei prolyl endopeptidase 0.0159 0.3003 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0159 0.3003 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0159 0.3003 0.2375
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.1278 0.2991
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0072 0.0638 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0128 0.218 1
Brugia malayi prolyl oligopeptidase family protein 0.0205 0.4273 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0072 0.0638 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0079 0.0824 0.1928
Loa Loa (eye worm) hypothetical protein 0.0096 0.1278 0.2991
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0205 0.4273 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.1278 0.0495
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.1278 0.0495
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.1278 0.2991
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0414 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0079 0.0824 0.0784

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.076 uM Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay ChEMBL. 25037917

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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