Detailed information for compound 1791351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.554 | Formula: C24H25N5S
  • H donors: 0 H acceptors: 3 LogP: 4.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1scc(n1)c1ccc(cc1)CCN1CCN(CC1)c1cnc2c(n1)cccc2
  • InChi: 1S/C24H25N5S/c1-18-26-23(17-30-18)20-8-6-19(7-9-20)10-11-28-12-14-29(15-13-28)24-16-25-21-4-2-3-5-22(21)27-24/h2-9,16-17H,10-15H2,1H3
  • InChiKey: MPLIGOISDAAVIE-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 hypothetical protein 0.0252 0.2852 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0252 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0427 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.042 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0427 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0427 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.9706 0.9604
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.042 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.042 0.9706 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0427 1 1
Onchocerca volvulus 0.0427 1 0.5
Giardia lamblia Hypothetical protein 0.0252 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0427 1 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0252 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0427 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.042 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0252 0.2852 0.5

Activities

Activity type Activity value Assay description Source Reference
Imax (functional) = 85 % In vivo inhibition of dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip relative to vehicle-treated control ChEMBL. No reference
Inhibition (binding) Displacement of [3H]spiperone from D2 receptor in Rattus norvegicus (rat) straitum membrane homogenates at 10 uM after 60 min by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (binding) Displacement of [3H]spiperone from dopaminergic D2 receptor in Rattus norvegicus (rat) straitum membrane homogenates up to 1 uM after 60 min by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (binding) Displacement of [3H]ketanserin from 5-HT2A receptor in Rattus norvegicus (rat) cortex membrane homogenates up to 1 uM after 90 min by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (binding) = 30 % Displacement of [3H]spiperone from D2 receptor in Rattus norvegicus (rat) straitum membrane homogenates at 100 uM after 60 min by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (functional) = 55 % Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 20 min relative to vehicle-treated control ChEMBL. No reference
Inhibition (binding) = 63 % Displacement of [3H]ketanserin from 5-HT2A receptor in Rattus norvegicus (rat) cortex membrane homogenates at 10 uM after 90 min by liquid scintillation counting analysis ChEMBL. No reference
Inhibition (functional) = 75 % Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 10 min relative to vehicle-treated control ChEMBL. No reference
Inhibition (functional) = 77 % Antagonist activity at central serotonergic 5-HT2A receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of quipazine meleate-induced head twiches at 10 mg/kg, ip administered 1 hr prior to quipazine meleate challenge measured after 30 to 40 min relative to vehicle-treated control ChEMBL. No reference
Inhibition (functional) = 77 % In vivo inhibition of 5-HT2A receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip relative to vehicle-treated control ChEMBL. No reference
Inhibition (functional) = 85 % Antagonist activity at mesolimbic dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as inhibition of apomorphine-induced cage climbing behavior at 10 mg/kg, ip administered 1 hr prior to apomorphine challenge measured after 30 min relative to vehicle-treated control ChEMBL. No reference
Selectivity ratio (functional) = 0.90589 Selectivity ratio of inhibition of 5-HT2A receptor in Swiss albino Mus musculus (mouse) to inhibition of dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) at 10 mg/kg, ip ChEMBL. No reference
TIME (ADMET) = 5.17 s Antagonist activity at nigrostriatal dopaminergic D2 receptor in Swiss albino Mus musculus (mouse) assessed as maximum average cataleptic time at 10 mg/kg, ip after 1 to 5 hr relative to vehicle-treated control ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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