Detailed information for compound 1485321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 646.464 | Formula: C30H20Cl2F3N3O4S
  • H donors: 0 H acceptors: 5 LogP: 6.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1cccc2c1C(=O)c1ccc(cc1S2(=O)=O)c1ccc(c(c1)C(F)(F)F)Cl
  • InChi: 1S/C30H20Cl2F3N3O4S/c31-19-6-9-26(36-16-19)37-10-12-38(13-11-37)29(40)21-2-1-3-24-27(21)28(39)20-7-4-18(15-25(20)43(24,41)42)17-5-8-23(32)22(14-17)30(33,34)35/h1-9,14-16H,10-13H2
  • InChiKey: WOLXLHVBDDYBCM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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
Giardia lamblia Alanyl dipeptidyl peptidase 0.0081 0 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.056 0.5336 0.9852
Loa Loa (eye worm) hypothetical protein 0.0299 0.2426 0.4479
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0081 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.056 0.5336 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0081 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.056 0.5336 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0081 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0081 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0081 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0081 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0081 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.056 0.5336 0.5336
Brugia malayi hypothetical protein 0.0262 0.2012 0.3716
Plasmodium falciparum peptidase, putative 0.0081 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0567 0.5416 0.5416
Loa Loa (eye worm) hypothetical protein 0.0262 0.2012 0.3716
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0081 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.056 0.5336 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0081 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0567 0.5416 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0081 0 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0081 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0567 0.5416 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0081 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0081 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0567 0.5416 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0567 0.5416 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.056 0.5336 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0567 0.5416 1
Brugia malayi prolyl oligopeptidase family protein 0.056 0.5336 0.9852
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.056 0.5336 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.056 0.5336 0.9852
Plasmodium vivax hypothetical protein, conserved 0.0081 0 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0342 0.291 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0318 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.