Detailed information for compound 973216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.931 | Formula: C25H24ClN3O
  • H donors: 1 H acceptors: 1 LogP: 6.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(Nc1cccc(c1)N1CCCCC1)c1c(n2)cc(cc1)Cl
  • InChi: 1S/C25H24ClN3O/c1-30-20-9-11-23-22(16-20)25(21-10-8-17(26)14-24(21)28-23)27-18-6-5-7-19(15-18)29-12-3-2-4-13-29/h5-11,14-16H,2-4,12-13H2,1H3,(H,27,28)
  • InChiKey: HEHRBFBGRFHCQB-UHFFFAOYSA-N  


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
Mycobacterium ulcerans carboxylesterase, LipT 0.0022 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 1 1
Loa Loa (eye worm) haspin protein kinase 0.0066 0.3945 0.3945
Onchocerca volvulus 0.0022 0 0.5
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0051 0.2622 0.5
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 1 1
Entamoeba histolytica protein kinase, putative 0.0051 0.2622 1
Echinococcus multilocularis carboxylesterase 5A 0.0133 1 1
Brugia malayi Carboxylesterase family protein 0.0133 1 1
Brugia malayi hypothetical protein 0.0035 0.116 0.116
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0 0.5
Giardia lamblia Kinase, CMGC DYRK 0.0051 0.2622 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Brugia malayi hypothetical protein 0.0066 0.3945 0.3945
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0051 0.2622 0.2622
Echinococcus granulosus acetylcholinesterase 0.0133 1 1
Echinococcus multilocularis dual specificity 0.0051 0.2622 0.2622
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.2622 1
Echinococcus multilocularis acetylcholinesterase 0.0133 1 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.3945 0.3945
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3945 0.3945
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Echinococcus multilocularis dual specificity 0.0051 0.2622 0.2622
Echinococcus granulosus acetylcholinesterase 0.0133 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.116 0.116
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.116 0.116
Loa Loa (eye worm) haspin protein kinase 0.0066 0.3986 0.3986
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.116 0.116
Echinococcus granulosus dual specificity 0.0051 0.2622 0.2622
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Echinococcus granulosus carboxylesterase 5A 0.0133 1 1
Echinococcus granulosus dual specificity 0.0051 0.2622 0.2622
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0051 0.2622 0.5
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0051 0.2622 0.2622
Loa Loa (eye worm) hypothetical protein 0.0133 1 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.3945 0.3945
Loa Loa (eye worm) haspin protein kinase 0.0066 0.3945 0.3945
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.2622 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0133 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.2622 0.2622
Echinococcus multilocularis acetylcholinesterase 0.0133 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 1 1
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0051 0.2622 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Brugia malayi GSG2 0.0066 0.3945 0.3945
Echinococcus granulosus dual specificity 0.0051 0.2622 0.2622
Schistosoma mansoni hypothetical protein 0.0066 0.3945 0.3945
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.116 0.116
Echinococcus multilocularis dual specificity 0.0051 0.2622 0.2622
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3945 0.3945
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0051 0.2622 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3945 0.3945

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 4 uM Cytotoxicity against mouse ScN2a cells assessed as maximal tolerant concentration ChEMBL. 18556207
EC50 (functional) = 0.3 uM Neuroprotective activity in mouse HT22 cells assessed as protection against glutamate-induced oxidative damage after 24 hrs by MTT assay ChEMBL. 24602904
EC50 (ADMET) = 21.7 uM Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay ChEMBL. 24602904

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 24602904

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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