Detailed information for compound 342074

Basic information

Technical information
  • TDR Targets ID: 342074
  • Name: [8-(4-methylpiperazin-1-yl)-2,3-dihydropyrrol o[3,2-g]isoquinolin-1-yl]-[1-methyl-5-(triflu oromethyl)pyrazol-4-yl]methanone
  • MW: 444.453 | Formula: C22H23F3N6O
  • H donors: 0 H acceptors: 3 LogP: 2.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nccc2c1cc1c(c2)CCN1C(=O)c1cnn(c1C(F)(F)F)C
  • InChi: 1S/C22H23F3N6O/c1-28-7-9-30(10-8-28)20-16-12-18-15(11-14(16)3-5-26-20)4-6-31(18)21(32)17-13-27-29(2)19(17)22(23,24)25/h3,5,11-13H,4,6-10H2,1-2H3
  • InChiKey: RCRXGUGILVHSPG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [8-(4-methyl-1-piperazinyl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-[1-methyl-5-(trifluoromethyl)-4-pyrazolyl]methanone
  • [8-(4-methylpiperazino)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus dihydrofolate reductase 0.1191 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.075 0.5734 0.5
Brugia malayi Dihydrofolate reductase 0.1191 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1191 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.075 0.5734 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.075 0.5734 0.5
Echinococcus multilocularis thymidylate synthase 0.0235 0.0765 0.0765
Chlamydia trachomatis dihydrofolate reductase 0.1191 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.2028 0.2028
Onchocerca volvulus 0.0235 0.0765 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1191 1 1
Loa Loa (eye worm) thymidylate synthase 0.0235 0.0765 0.0765
Loa Loa (eye worm) hypothetical protein 0.0321 0.1597 0.1597
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.075 0.5734 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0235 0.0765 0.0765
Schistosoma mansoni dihydrofolate reductase 0.1191 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0366 0.2028 0.1368
Loa Loa (eye worm) hypothetical protein 0.0366 0.2028 0.2028
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1191 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1191 1 1
Echinococcus multilocularis dihydrofolate reductase 0.1191 1 1
Echinococcus granulosus thymidylate synthase 0.0235 0.0765 0.0765
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.075 0.5734 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.075 0.5734 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0366 0.2028 0.2028

Activities

Activity type Activity value Assay description Source Reference
Brain/Blood concentration (ADMET) = 0.1 Brain/blood concentration after administration of the compound in rat ChEMBL. 16039851
CLb (ADMET) = 48 ml min-1 kg-1 In vivo clearance after administration of the compound in rat ChEMBL. 16039851
F (ADMET) 0 Oral bioavailability in rat ChEMBL. 16039851
Ki (binding) = 8 Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851
Ki (binding) = 8.2 Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851
Ki (binding) = 8.3 Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851
Log Ki (binding) = 8 Mean binding affinity towards 5-hydroxytryptamine 1D receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851
Log Ki (binding) = 8.2 Mean binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851
Log Ki (binding) = 8.3 Mean binding affinity towards 5-hydroxytryptamine 1B receptor using [3H]-5-HT or [3H]-8-OH-DPAT as the radioligand ChEMBL. 16039851

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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