Detailed information for compound 211248

Basic information

Technical information
  • TDR Targets ID: 211248
  • Name: 1-(2-diethylaminoethylamino)-7-methoxy-4-(met hylaminomethyl)thioxanthen-9-one
  • MW: 399.55 | Formula: C22H29N3O2S
  • H donors: 2 H acceptors: 1 LogP: 4.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1ccc(c2c1sc1ccc(cc1c2=O)OC)NCCN(CC)CC
  • InChi: 1S/C22H29N3O2S/c1-5-25(6-2)12-11-24-18-9-7-15(14-23-3)22-20(18)21(26)17-13-16(27-4)8-10-19(17)28-22/h7-10,13,23-24H,5-6,11-12,14H2,1-4H3
  • InChiKey: MOBWUHOATSNERB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-diethylaminoethylamino)-7-methoxy-4-(methylaminomethyl)-9-thioxanthenone

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
Onchocerca volvulus 0.0237 1 1
Entamoeba histolytica aminopeptidase, putative 0.007 0 0.5
Echinococcus granulosus aminopeptidase N 0.0237 1 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0192 0.7295 0.8549
Trypanosoma cruzi Aminopeptidase M1, putative 0.007 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.007 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.007 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.007 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.007 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.007 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.007 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.007 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.007 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0237 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.007 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.8533 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.5828 0.683

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.65 uM In vitro evaluation for intercalating potency by using calf thymus DNA in ethidium bromide displacement assay ChEMBL. 9733489
EC50 (binding) > 500 uM In vitro evaluation for inhibitor of human topoisomerase II from HeLa cells. ChEMBL. 9733489
EC50 (binding) > 500 uM In vitro evaluation for inhibitor of human topoisomerase II from HeLa cells. ChEMBL. 9733489
IC50 (functional) = 21 uM In vitro cytotoxicity measured by quantifying clonogenic survival in soft agar following a 1-hour transient exposure of p388 mouse leukemia cells. ChEMBL. 9733489
IC50 (functional) = 21 uM In vitro cytotoxicity measured by quantifying clonogenic survival in soft agar following a 1-hour transient exposure of p388 mouse leukemia cells. ChEMBL. 9733489
LCK (functional) = 5.1 Log cell kill of tumor (indicating the tumor growth delay) in mice. ChEMBL. No reference
LCK (functional) = 5.1 Log cell kill of tumor (indicating the tumor growth delay) in mice. ChEMBL. No reference
LCK (functional) = 5.1 The log cell kill of tumor-bearing mice, based on tumor growth delay. ChEMBL. 9733489
LTC (functional) = 1 Survival (Long Term Cure) of tumour innoculated mice after 100 days. ChEMBL. No reference
LTC (functional) = 0.2 The long term cures (LTC) value of the compound is the number of mice in a group with no palpable tumor. ChEMBL. 9733489
LTC (functional) = 1 Survival (Long Term Cure) of tumour innoculated mice after 100 days. ChEMBL. No reference
MTD (functional) = 880 mg kg-1 The maximum tolerated total dose following i.v. administration in mice. ChEMBL. No reference
MTD (functional) = 880 mg kg-1 Maximum tolerated dose administrated iv (mg/kg) to mice ChEMBL. 9733489
MTD (functional) = 880 mg kg-1 The maximum tolerated total dose following i.v. administration in mice. ChEMBL. No reference
MTD (functional) = 880 mg kg-1 Maximum tolerated dose administrated iv (mg/kg) to mice ChEMBL. 9733489
T/C (functional) = 0 % Percent tumor growth inhibition in mice. ChEMBL. No reference
T/C (functional) = 0 % In vivo antitumor activity in mice implanted with murine pancreatic adenocarcinoma 03 ,T/C value(total/control) ChEMBL. 9733489
T/C (functional) = 0 % Percent tumor growth inhibition in mice. ChEMBL. No reference
T/C (functional) = 0 % In vivo antitumor activity in mice implanted with murine pancreatic adenocarcinoma 03 ,T/C value(total/control) ChEMBL. 9733489

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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