Detailed information for compound 996861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.486 | Formula: C25H27Cl2N5OS
  • H donors: 1 H acceptors: 2 LogP: 5.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CC#Cc1ccc(s1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1)C
  • InChi: 1S/C25H27Cl2N5OS/c1-17-23(25(33)29-31-14-5-4-6-15-31)28-32(21-11-9-18(26)16-20(21)27)24(17)22-12-10-19(34-22)8-7-13-30(2)3/h9-12,16H,4-6,13-15H2,1-3H3,(H,29,33)
  • InChiKey: PMRSQJWWRFFSLF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References

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
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.005 0.0201 0.0611
Brugia malayi serine/threonine kinase 12 0.025 0.3292 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0089 0.08 0.2275
Brugia malayi serine/threonine-protein kinase 6 0.025 0.3292 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0066 0.0444 0.1172
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.025 0.3292 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0089 0.08 0.2429
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0066 0.0444 0.1172
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0066 0.0444 0.1172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0127 0.1387 0.4214
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.1129 0.343
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Entamoeba histolytica protein kinase domain containing protein 0.025 0.3292 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.025 0.3292 0.3292
Trichomonas vaginalis AGC family protein kinase 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0127 0.1387 0.4214
Loa Loa (eye worm) hypothetical protein 0.0041 0.0066 0.0199
Echinococcus multilocularis kinesin family 1 0.0684 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Schistosoma mansoni protein kinase 0.025 0.3292 0.3816
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Leishmania major hypothetical protein, conserved 0.0123 0.1325 0.3094
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0066 0.0444 0.0444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3292 0.3816
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Loa Loa (eye worm) AUR protein kinase 0.025 0.3292 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0055 0.0275 0.0318
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.025 0.3292 1
Echinococcus granulosus serine protein kinase ATM 0.0055 0.0275 0.0275
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0066 0.0199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0066 0.0444 0.0444
Trypanosoma cruzi aurora B kinase, putative 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Brugia malayi serine/threonine protein kinase 6 0.025 0.3292 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0066 0.0444 0.1172
Toxoplasma gondii FATC domain-containing protein 0.0055 0.0275 0.0648
Giardia lamblia Aurora kinase 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trypanosoma brucei aurora B kinase 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.0066 0.0199
Echinococcus multilocularis serine protein kinase ATM 0.0055 0.0275 0.0275
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Entamoeba histolytica kinesin, putative 0.0089 0.08 0.2429
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0127 0.1387 0.1387
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0055 0.0275 0.0834
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0127 0.1387 0.1387
Schistosoma mansoni kinesin eg-5 0.0089 0.08 0.0927
Entamoeba histolytica protein kinase, putative 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Loa Loa (eye worm) AUR protein kinase 0.025 0.3292 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0127 0.1387 0.4214
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0066 0.0444 0.1348
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0323 0.4426 0.4426
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.0201 0.0611
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Giardia lamblia Kinesin-5 0.0089 0.08 0.1249
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0066 0.0444 0.1172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Toxoplasma gondii aurora kinase 0.025 0.3292 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0066 0.0444 0.1348
Schistosoma mansoni hypothetical protein 0.0595 0.8626 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Plasmodium falciparum serine/threonine protein kinase, putative 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0323 0.4426 0.4426
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0239
Entamoeba histolytica protein kinase, putative 0.025 0.3292 1
Echinococcus multilocularis aurora kinase A 0.025 0.3292 0.3292
Entamoeba histolytica hypothetical protein 0.0055 0.0275 0.0834
Trichomonas vaginalis AGC family protein kinase 0.025 0.3292 1
Echinococcus granulosus aurora kinase A 0.025 0.3292 0.3292
Loa Loa (eye worm) phosphatidylinositol 3 0.0079 0.0645 0.1959
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.0444 0.1348
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0079 0.0645 0.0707
Trichomonas vaginalis PIKK family atypical protein kinase 0.0055 0.0275 0.0834
Echinococcus granulosus serine:threonine protein kinase 12 B 0.025 0.3292 0.3292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.0645 0.1959
Plasmodium vivax serine/threonine protein kinase 6, putative 0.025 0.3292 1
Leishmania major protein kinase, putative 0.025 0.3292 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0055 0.0275 0.0834
Brugia malayi Kinesin motor domain containing protein 0.0089 0.08 0.2429
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Loa Loa (eye worm) phosphatidylinositol 3 0.0066 0.0444 0.1348
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0066 0.0444 0.0514
Trichomonas vaginalis AGC family protein kinase 0.025 0.3292 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0042 0.0079 0.0239
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0079 0.0645 0.1796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.025 0.3292 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0066 0.0444 0.1348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0127 0.1387 0.1608
Entamoeba histolytica protein kinase , putative 0.025 0.3292 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0066 0.0444 0.1348
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0055 0.0275 0.0648
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0066 0.0444 0.1348
Trichomonas vaginalis AGC family protein kinase 0.025 0.3292 1
Loa Loa (eye worm) AUR protein kinase 0.025 0.3292 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 348.8 nM Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding ChEMBL. 18712856
IC50 (binding) = 124.2 nM Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells ChEMBL. 18712856
IC50 (binding) = 1269.4 nM Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells ChEMBL. 18712856

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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