Detailed information for compound 920835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.047 | Formula: C27H27ClN4OS
  • H donors: 2 H acceptors: 2 LogP: 6.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nccc2NCCCCCCN1C(=S)N/C(=C\C=C\c2ccccc2)/C1=O
  • InChi: 1S/C27H27ClN4OS/c28-21-13-14-22-23(15-17-30-25(22)19-21)29-16-6-1-2-7-18-32-26(33)24(31-27(32)34)12-8-11-20-9-4-3-5-10-20/h3-5,8-15,17,19H,1-2,6-7,16,18H2,(H,29,30)(H,31,34)/b11-8+,24-12-
  • InChiKey: RDZHGDAFZVUGRS-KRFUZPIUSA-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
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.14694 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0967804 0.612814 0.612814
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.122648 0.812491 0.812491
Echinococcus multilocularis Dipeptidyl peptidase 9 0.14694 1 1
Loa Loa (eye worm) hypothetical protein 0.096951 0.614132 1
Brugia malayi dihydrofolate reductase family protein 0.0967804 0.612814 0.612814
Schistosoma mansoni dihydrofolate reductase 0.0967804 0.612814 0.612814
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.14694 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0635209 0.356083 0.356083
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0635209 0.356083 0.356083
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0635209 0.356083 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0967804 0.612814 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0967804 0.612814 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0635209 0.356083 0.579815
Chlamydia trachomatis dihydrofolate reductase 0.0967804 0.612814 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0635209 0.356083 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0543948 0.285638 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.14694 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0967804 0.612814 1
Echinococcus granulosus dihydrofolate reductase 0.0967804 0.612814 0.612814
Brugia malayi hypothetical protein 0.0499891 0.25163 0.25163
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.122648 0.812491 0.812491
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.14694 1 1
Loa Loa (eye worm) hypothetical protein 0.0499891 0.25163 0.409733
Loa Loa (eye worm) dihydrofolate reductase 0.0967804 0.612814 0.997855
Echinococcus granulosus Dipeptidyl peptidase 9 0.14694 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.14694 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0635209 0.356083 0.356083
Brugia malayi prolyl oligopeptidase family protein 0.14694 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0543948 0.285638 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0635209 0.356083 0.356083
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.14694 1 1
Brugia malayi Dihydrofolate reductase 0.0967804 0.612814 0.612814
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.122648 0.812491 0.812491

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 386.9 nM Antimalarial activity against chloroquine-resistant ring stage Plasmodium falciparum W2 assessed as parasitemia after 48 hrs by flow cytometry ChEMBL. 25038484

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25038484

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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