Detailed information for compound 451438

Basic information

Technical information
  • TDR Targets ID: 451438
  • Name: 1-(4-fluorophenyl)-4-[2-[4-(4-fluorophenyl)-4 -keto-butyl]-1,3,4,6,6a,11b,12,12a-octahydrop yrazino[1,2-b]$b-carbolin-7-yl]butan-1-one
  • MW: 557.673 | Formula: C34H37F2N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)C(=O)CCCN1CCN2C(C1)CC1C(C2)N(c2c1cccc2)CCCC(=O)c1ccc(cc1)F
  • InChi: 1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
  • InChiKey: TXPXVUNBDQGBPQ-UHFFFAOYSA-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
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D1 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1151 1 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1151 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1151 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1151 1 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1151 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Loa Loa (eye worm) hypothetical protein 0.0913 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1151 1 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1151 1 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1151 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1151 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1151 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.01 mg Kg-1 Blockade of secondary conditioned avoidance response in ip dosed rat ChEMBL. 17869521
ED50 (functional) = 0.07 mg Kg-1 Blockade of conditioned avoidance response in ip dosed rat ChEMBL. 17869521
ED50 (ADMET) = 0.88 mg Kg-1 Cataleptic activity in ip dosed rat ChEMBL. 17869521
ED50 (functional) = 1.71 mg Kg-1 Reduction of amphetamine-induced hyperactivity in ip dosed mouse ChEMBL. 17869521
ED50 (functional) = 1.71 mg Kg-1 Reduction of amphetamine-induced hyperactivity in ip dosed mouse ChEMBL. 17869521
ED50 (functional) = 4.33 mg Kg-1 Effect on locomotor activity in ip dosed mouse assessed as motor deficit by rota rod test ChEMBL. 17869521
ED50 (functional) = 4.33 mg Kg-1 Effect on locomotor activity in ip dosed mouse assessed as motor deficit by rota rod test ChEMBL. 17869521
ED50 (functional) = 5.6 mg Kg-1 Blockade of unconditioned avoidance response in ip dosed rat ChEMBL. 17869521
ED50 (functional) = 5.75 mg Kg-1 Antagonism of amphetamine-induced toxicity in ip dosed mouse ChEMBL. 17869521
ED50 (functional) = 5.75 mg Kg-1 Antagonism of amphetamine-induced toxicity in ip dosed mouse ChEMBL. 17869521
ED50 (functional) = 12.6 mg Kg-1 Ratio of ED50 for cataleptic activity in rat to ED50 for conditioned avoidance response in rat ChEMBL. 17869521
Ki (binding) = -9.192 Displacement of [3H]SCH23390 from dopamine D1 receptor in rat brain ChEMBL. 17869521
Ki (binding) = -8.029 Displacement of [3H]ketanserin from 5HT2A receptor in rat brain ChEMBL. 17869521
Ki (binding) = -5.647 Displacement of [3H]spiperone from dopamine D2 receptor in rat brain ChEMBL. 17869521
Log Ki (binding) = 5.647 Displacement of [3H]spiperone from dopamine D2 receptor in rat brain ChEMBL. 17869521
Log Ki (binding) = 8.029 Displacement of [3H]ketanserin from 5HT2A receptor in rat brain ChEMBL. 17869521
Log Ki (binding) = 9.192 Displacement of [3H]SCH23390 from dopamine D1 receptor in rat brain ChEMBL. 17869521
Ratio Ki (binding) = 1.42 Selectivity ratio of pKi for rat brain 5HT2A receptor to pKi for rat brain dopamine D2 receptor ChEMBL. 17869521

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

1 literature reference was collected for this gene.

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