Detailed information for compound 283882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.608 | Formula: C32H35Cl2N3O5S
  • H donors: 0 H acceptors: 3 LogP: 5.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)Cl)C(=O)N1CCC(CC1)N1CCN([C@@H](C1)C)[C@H](c1ccc(cc1)S(=O)(=O)c1ccc2c(c1)OCO2)C
  • InChi: 1S/C32H35Cl2N3O5S/c1-21-19-36(25-11-13-35(14-12-25)32(38)28-9-5-24(33)17-29(28)34)15-16-37(21)22(2)23-3-6-26(7-4-23)43(39,40)27-8-10-30-31(18-27)42-20-41-30/h3-10,17-18,21-22,25H,11-16,19-20H2,1-2H3/t21-,22+/m1/s1
  • InChiKey: DZOYJXBICDVBKC-YADHBBJMSA-N  

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 cholinergic receptor, muscarinic 2 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0307 0.2247 0.2247
Trypanosoma cruzi cdc2-related kinase 1 0.0307 0.2247 1
Trypanosoma cruzi cyclin, putative 0.0302 0.2168 0.8453
Trichomonas vaginalis CMGC family protein kinase 0.0307 0.2247 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0307 0.2247 1
Entamoeba histolytica cyclin, putative 0.0302 0.2168 0.9648
Echinococcus granulosus dual specificity 0.0276 0.1736 0.1736
Trypanosoma brucei cdc2-related kinase 1 0.0307 0.2247 1
Schistosoma mansoni serine/threonine protein kinase 0.0307 0.2247 0.2247
Trichomonas vaginalis cyclin B, putative 0.0302 0.2168 0.9648
Trypanosoma brucei mitotic cyclin 6 0.0302 0.2168 0.8453
Loa Loa (eye worm) hypothetical protein 0.0271 0.166 0.166
Trichomonas vaginalis cyclin B, putative 0.0302 0.2168 0.9648
Brugia malayi cell division control protein 2 homolog 0.0307 0.2247 0.6723
Trypanosoma cruzi cdc2-related kinase 3 0.0307 0.2247 1
Brugia malayi hypothetical protein 0.0374 0.3343 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0302 0.2168 0.8453
Echinococcus multilocularis cyclin dependent kinase 5 0.0307 0.2247 0.2247
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0781 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0307 0.2247 0.2247
Schistosoma mansoni serine/threonine protein kinase 0.0276 0.1736 0.1736
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0307 0.2247 1
Trypanosoma cruzi cdc2-related kinase 1 0.0307 0.2247 1
Loa Loa (eye worm) hypothetical protein 0.0374 0.3343 0.3343
Echinococcus multilocularis dual specificity 0.0276 0.1736 0.1736
Trypanosoma brucei cdc2-related kinase 3 0.0307 0.2247 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0302 0.2168 0.6486
Trichomonas vaginalis cyclins, putative 0.0302 0.2168 0.9648
Entamoeba histolytica cell division protein kinase 2, putative 0.0307 0.2247 1
Onchocerca volvulus 0.0302 0.2168 0.5
Trypanosoma cruzi CYC2-like cyclin, putative 0.0302 0.2168 0.8453
Trichomonas vaginalis cyclins, putative 0.0302 0.2168 0.9648
Trichomonas vaginalis cyclins, putative 0.0174 0.0066 0.0294
Entamoeba histolytica protein kinase, putative 0.0276 0.1736 0.7726
Trichomonas vaginalis CMGC family protein kinase 0.0307 0.2247 1
Trichomonas vaginalis cyclin A, putative 0.0302 0.2168 0.9648
Echinococcus granulosus cyclin dependent kinase 5 0.0307 0.2247 0.2247
Trypanosoma cruzi cyclin 6, putative 0.0302 0.2168 0.8453
Trypanosoma cruzi cdc2-related kinase 3 0.0307 0.2247 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.166 0.166
Trichomonas vaginalis cyclin B, putative 0.0302 0.2168 0.9648
Loa Loa (eye worm) hypothetical protein 0.0374 0.3343 0.3343
Brugia malayi Cyclin, N-terminal domain containing protein 0.0302 0.2168 0.6486
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0781 1 1
Echinococcus multilocularis cyclin dependent kinase 0.0307 0.2247 0.2247
Brugia malayi Protein kinase domain containing protein 0.0307 0.2247 0.6723
Schistosoma mansoni cyclin B 0.0302 0.2168 0.2168
Giardia lamblia G2/mitotic-specific cyclin B 0.0302 0.2168 0.9648
Loa Loa (eye worm) hypothetical protein 0.0302 0.2168 0.2168
Brugia malayi Protein kinase domain containing protein 0.0276 0.1736 0.5194
Echinococcus multilocularis cyclin dependent kinase 1 0.0307 0.2247 0.2247
Echinococcus granulosus cyclin dependent kinase 0.0307 0.2247 0.2247
Entamoeba histolytica protein kinase, putative 0.0276 0.1736 0.7726
Loa Loa (eye worm) hypothetical protein 0.0302 0.2171 0.2171
Loa Loa (eye worm) hypothetical protein 0.0302 0.2168 0.2168
Trichomonas vaginalis cyclins, putative 0.0302 0.2168 0.9648
Schistosoma mansoni serine/threonine protein kinase 0.0307 0.2247 0.2247
Trichomonas vaginalis cyclins, putative 0.0302 0.2168 0.9648
Giardia lamblia Kinase, CMGC CDK 0.0307 0.2247 1
Trichomonas vaginalis cyclin B, putative 0.0302 0.2168 0.9648
Echinococcus granulosus cyclin B 0.0302 0.2168 0.2168
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0307 0.2247 0.2247
Entamoeba histolytica cell division protein kinase 2, putative 0.0307 0.2247 1
Plasmodium vivax protein kinase Crk2 0.0307 0.2247 0.5
Loa Loa (eye worm) hypothetical protein 0.0781 1 1
Plasmodium falciparum protein kinase 5 0.0307 0.2247 1
Trypanosoma cruzi cyclin, putative 0.0302 0.2168 0.8453
Giardia lamblia Kinase, CMGC CDK 0.0307 0.2247 1
Entamoeba histolytica hypothetical protein 0.0276 0.1736 0.7726
Trichomonas vaginalis CMGC family protein kinase 0.0307 0.2247 1
Echinococcus multilocularis cyclin B 0.0302 0.2168 0.2168
Entamoeba histolytica protein kinase domain containing protein 0.0276 0.1736 0.7726
Echinococcus multilocularis cyclin dependent kinase 1 0.0307 0.2247 0.2247
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0276 0.1736 0.1736
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0307 0.2247 0.2247
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0307 0.2247 0.2247
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0307 0.2247 0.5
Leishmania major cyclin 0.0302 0.2168 0.8453

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand ChEMBL. 11859005
Ki (binding) = 0.3 nM Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]-N-methylscopolamine as radioligand ChEMBL. 11859005
Ratio (binding) = 5 Binding affinity (Ki) of cloned human Muscarinic acetylcholine receptor M5 to the binding affinity (Ki) of Muscarinic acetylcholine receptor M2 ChEMBL. 11859005
Ratio (binding) = 7 Binding affinity (Ki) of cloned human Muscarinic acetylcholine receptor M4 to the binding affinity (Ki) of Muscarinic acetylcholine receptor M2 ChEMBL. 11859005
Ratio (binding) = 17 Binding affinity (Ki) of cloned human Muscarinic acetylcholine receptor M3 to the binding affinity (Ki) of Muscarinic acetylcholine receptor M2 ChEMBL. 11859005
Ratio (binding) = 66 Selectivity ratio of binding affinity (Ki) of cloned human muscarinic acetylcholine receptor M1 to the binding affinity (Ki) of muscarinic acetylcholine receptor M2 ChEMBL. 11859005

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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