Detailed information for compound 1577981

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.953 | Formula: C17H18ClN7O3S2
  • H donors: 1 H acceptors: 7 LogP: 1.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(nc1)N1CCN(CC1)C(=O)CCNS(=O)(=O)c1cccc2c1nsn2
  • InChi: 1S/C17H18ClN7O3S2/c18-12-10-19-17(20-11-12)25-8-6-24(7-9-25)15(26)4-5-21-30(27,28)14-3-1-2-13-16(14)23-29-22-13/h1-3,10-11,21H,4-9H2
  • InChiKey: RNNCHYJSLVOISV-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 cholinergic receptor, muscarinic 1 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
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.1214 0.1287
Loa Loa (eye worm) hypothetical protein 0.0023 0.1409 0.124
Trypanosoma brucei protein kinase, putative 0.005 0.5972 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.1409 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.9283 1
Onchocerca volvulus 0.0023 0.1409 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.1409 0.124
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1409 0.2359
Loa Loa (eye worm) hypothetical protein 0.0017 0.0405 0.0123
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.5972 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.3456 0.4427
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.1409 1
Echinococcus granulosus zinc finger protein 0.0019 0.0717 0.0592
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0017 0.0405 0.0123
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1409 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.3456 0.4427
Schistosoma mansoni serine/threonine protein kinase 0.005 0.5972 0.7431
Loa Loa (eye worm) hypothetical protein 0.0023 0.1409 0.124
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.5972 0.6317
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.1409 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.7437 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1409 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0397 0.0114
Loa Loa (eye worm) hypothetical protein 0.004 0.4261 0.4413
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0017 0.0405 0.0123
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.1409 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0017 0.0405 0.0123
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0294 0.0366
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.7437 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.5972 0.7949
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0405 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0405 0.0123
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.1214 0.151
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.1409 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0717 0.0592
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.5972 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.5972 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.1409 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.5972 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1409 0.2359
Loa Loa (eye worm) hypothetical protein 0.0037 0.3864 0.3972
Schistosoma mansoni zinc finger protein 0.0019 0.0717 0.0891
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1409 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0894 0.1112
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.5972 0.7949
Loa Loa (eye worm) hypothetical protein 0.0042 0.4581 0.4769
Trichomonas vaginalis CMGC family protein kinase 0.005 0.5972 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.5972 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1409 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.5972 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1409 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.1409 1
Brugia malayi PHD-finger family protein 0.0024 0.161 0.0234
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.5972 1
Brugia malayi MAP kinase sur-1 0.005 0.5972 0.5312
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1409 0.2359
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0405 0.139
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.1409 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1409 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.5972 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1409 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0405 0.5
Giardia lamblia Kinase, CMGC MAPK 0.005 0.5972 0.5
Schistosoma mansoni bromodomain containing protein 0.0062 0.8037 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0894 0.0667
Brugia malayi Bromodomain containing protein 0.0037 0.3853 0.2845
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.5972 0.7949
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.5972 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.5972 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0405 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.5972 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.1214 0.1287
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.5972 0.7949

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay ChEMBL. 22197142

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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