Detailed information for compound 258241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 385.864 | Formula: C21H22ClN2O3-
  • H donors: 1 H acceptors: 1 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCNC1CCc2c1cc(cc2)OC(=O)N(c1ccc(cc1)OC)C.[Cl-]
  • InChi: 1S/C21H22N2O3.ClH/c1-4-13-22-20-12-6-15-5-9-18(14-19(15)20)26-21(24)23(2)16-7-10-17(25-3)11-8-16;/h1,5,7-11,14,20,22H,6,12-13H2,2-3H3;1H/p-1
  • InChiKey: DVWOVFDIXYNOAV-UHFFFAOYSA-M  

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
Loa Loa (eye worm) carboxylesterase 0.0164 0.2693 0.2693
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0343 0.0343
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.2693 0.2693
Schistosoma mansoni inositol monophosphatase 0.0036 0.0163 0.0163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0343 0.0343
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0088 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.4055 0.4055
Loa Loa (eye worm) hypothetical protein 0.0164 0.2693 0.2693
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2693 0.2693
Loa Loa (eye worm) hypothetical protein 0.0164 0.2693 0.2693
Brugia malayi hypothetical protein 0.012 0.1837 0.1837
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0533 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.4055 0.4055
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0163 0.0163
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0391 0.0391
Onchocerca volvulus 0.0047 0.0391 0.213
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Echinococcus granulosus bifunctional protein NCOAT 0.0533 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.2693 0.2693
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0163 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.4055 0.4055
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Echinococcus multilocularis bifunctional protein NCOAT 0.0533 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0163 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0343 0.0343
Loa Loa (eye worm) inositol-1 0.0036 0.0163 0.0163
Onchocerca volvulus Huntingtin homolog 0.012 0.1837 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0163 0.5
Onchocerca volvulus Huntingtin homolog 0.012 0.1837 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.2693 0.2693
Loa Loa (eye worm) hyaluronidase 0.0533 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0163 0.0163
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0343 0.0343
Brugia malayi Carboxylesterase family protein 0.0164 0.2693 0.2693
Echinococcus granulosus acetylcholinesterase 0.0164 0.2693 0.2693
Schistosoma mansoni Hyaluronidase 0.0533 1 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0163 0.0163
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.2693 0.2693
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0163 1
Brugia malayi hypothetical protein 0.0233 0.4055 0.4055
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0163 0.5
Loa Loa (eye worm) hypothetical protein 0.0226 0.3933 0.3933
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0343 0.0343
Schistosoma mansoni survival motor neuron protein 0.0047 0.0391 0.0391
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0343 0.0343
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0163 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0343 0.0343
Schistosoma mansoni hypothetical protein 0.0047 0.0391 0.0391
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0163 1
Brugia malayi Inositol-1 0.0036 0.0163 0.0163
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2693 0.2693
Loa Loa (eye worm) hypothetical protein 0.012 0.1837 0.1837
Brugia malayi Carboxylesterase family protein 0.0164 0.2693 0.2693
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0088 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.2693 0.2693
Loa Loa (eye worm) hypothetical protein 0.012 0.1837 0.1837
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0163 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.86 uM In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.76-1.05 ChEMBL. 12431053
IC50 (binding) = 6.4 uM In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 4.9-11.2 ChEMBL. 12431053
IC50 (binding) = 500 uM In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 260-1100 ChEMBL. 12431053
IC50 (binding) = 700 uM In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 540-850 ChEMBL. 12431053
Ratio (binding) = 0.13 Ratio of the IC50 value against AChE of human erythrocytes to that of BuChE of horse serum ChEMBL. 12431053

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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