Detailed information for compound 209000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.511 | Formula: C20H28Cl2N6O2S2--
  • H donors: 2 H acceptors: 4 LogP: 5.06 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CC(=O)Nc1nc2c(s1)c1nc(sc1cc2)NC(=O)CN(CC)CC)CC.[Cl-].[Cl-]
  • InChi: 1S/C20H28N6O2S2.2ClH/c1-5-25(6-2)11-15(27)22-19-21-13-9-10-14-17(18(13)30-19)24-20(29-14)23-16(28)12-26(7-3)8-4;;/h9-10H,5-8,11-12H2,1-4H3,(H,21,22,27)(H,23,24,28);2*1H/p-2
  • InChiKey: HYJWFSNUJRMSHB-UHFFFAOYSA-L  


Substructure search Similarity search

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
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0143 0.022
Trichomonas vaginalis set domain proteins, putative 0.0243 0.1506 0.5
Loa Loa (eye worm) matrixin family protein 0.0817 0.5955 0.9126
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0449 0.3102 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.1278 0.1959
Echinococcus granulosus tar DNA binding protein 0.0067 0.0143 0.0143
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0081 0.0251 0.0684
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0175 0.0269
Brugia malayi TAR-binding protein 0.0067 0.0143 0.022
Loa Loa (eye worm) hypothetical protein 0.0104 0.0429 0.0657
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0369 0.248 0.6754
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.134 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0817 0.5955 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0429 0.0657
Schistosoma mansoni hypothetical protein 0.0523 0.3672 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.248 0.3801
Loa Loa (eye worm) hypothetical protein 0.0449 0.3102 0.4754
Onchocerca volvulus Matrilysin homolog 0.0369 0.248 0.2189
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0143 0.0391
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0429 0.0657
Loa Loa (eye worm) hypothetical protein 0.0369 0.248 0.3801
Brugia malayi Matrixin family protein 0.0369 0.248 0.3801
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0143 0.0143
Onchocerca volvulus 0.0369 0.248 0.2189
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0854 0.6234 0.6234
Schistosoma mansoni hypothetical protein 0.0071 0.0175 0.0477
Mycobacterium leprae PROBABLE HYDROLASE 0.0449 0.3102 0.5
Brugia malayi Matrixin family protein 0.0369 0.248 0.3801
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0143 0.0391
Onchocerca volvulus 0.0523 0.3672 0.4869
Brugia malayi RNA binding protein 0.0067 0.0143 0.022
Onchocerca volvulus Matrilysin homolog 0.0817 0.5955 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0143 0.022
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0429 0.0657
Brugia malayi Matrixin family protein 0.0369 0.248 0.3801
Brugia malayi Pre-SET motif family protein 0.0213 0.1278 0.1959
Brugia malayi Matrixin family protein 0.0369 0.248 0.3801
Loa Loa (eye worm) matrixin family protein 0.0891 0.6525 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0449 0.3102 0.4754
Brugia malayi Matrixin family protein 0.0891 0.6525 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.248 0.3801
Mycobacterium ulcerans hydrolase 0.0449 0.3102 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0143 0.0391
Loa Loa (eye worm) hypothetical protein 0.0071 0.0175 0.0269
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0143 0.022
Loa Loa (eye worm) matrix metalloproteinase 0.0369 0.248 0.3801
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0143 0.0391
Brugia malayi Hemopexin family protein 0.0523 0.3672 0.5628
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0143 0.0391
Loa Loa (eye worm) RNA binding protein 0.0067 0.0143 0.022

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -20 % Antiinflammatory activity in D-adjuvant induced arthiritis in rat measured by the change in body weight ChEMBL. 1732553
Inhibition (functional) = 0 % Antiinflammatory activity against carrageenan induced rat paw edema (CPE), dosed orally ChEMBL. 1732553
Inhibition (functional) = 2 % Antiinflammatory activity against D-adjuvant arthiritis in injected rat paw at the dose of 50 mg/kg by oral administration ChEMBL. 1732553
Inhibition (functional) = 36 % Antiinflammatory activity against D-adjuvant arthiritis in uninjected rat paw at the dose of 50 mg/kg by oral administration ChEMBL. 1732553

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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