Detailed information for compound 1056273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.956 | Formula: C22H25ClFNO2S
  • H donors: 0 H acceptors: 2 LogP: 5.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCC1CCc2c(C1=O)scc2.Cl
  • InChi: 1S/C22H24FNO2S.ClH/c23-19-5-3-15(4-6-19)20(25)17-8-12-24(13-9-17)11-7-16-1-2-18-10-14-27-22(18)21(16)26;/h3-6,10,14,16-17H,1-2,7-9,11-13H2;1H
  • InChiKey: MTQIRCMUICTQJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D1 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
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
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 mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.1937 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0862 0.4219 0.4219
Brugia malayi Latrophilin receptor protein 2 0.0613 0.2881 0.2881
Schistosoma mansoni hypothetical protein 0.0613 0.2881 0.3707
Brugia malayi Calcitonin receptor-like protein seb-1 0.1937 1 1
Brugia malayi TAR-binding protein 0.1431 0.7282 0.7282
Schistosoma mansoni tar DNA-binding protein 0.1431 0.7282 1
Schistosoma mansoni hypothetical protein 0.1324 0.6705 0.9175
Loa Loa (eye worm) RNA binding protein 0.1431 0.7282 0.7282
Brugia malayi latrophilin 2 splice variant baaae 0.1324 0.6705 0.6705
Toxoplasma gondii isocitrate dehydrogenase 0.0131 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.1252 0.6317 0.6317
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0131 0.0288 1
Brugia malayi isocitrate dehydrogenase 0.0131 0.0288 0.0288
Schistosoma mansoni hypothetical protein 0.0613 0.2881 0.3707
Brugia malayi RNA recognition motif domain containing protein 0.1431 0.7282 0.7282
Toxoplasma gondii isocitrate dehydrogenase 0.0131 0.0288 1
Echinococcus granulosus neuropeptide receptor A26 0.0468 0.2105 0.2598
Echinococcus granulosus tar DNA binding protein 0.1431 0.7282 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0613 0.2881 0.3707
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0613 0.2881 0.2881
Schistosoma mansoni tar DNA-binding protein 0.1431 0.7282 1
Schistosoma mansoni tar DNA-binding protein 0.1431 0.7282 1
Echinococcus granulosus GPCR family 2 0.0613 0.2881 0.3707
Echinococcus multilocularis GPCR, family 2 0.0613 0.2881 0.3707
Loa Loa (eye worm) transcription factor SMAD2 0.0862 0.4219 0.4219
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0613 0.2881 0.3707
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0131 0.0288 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0288 1
Brugia malayi RNA binding protein 0.1431 0.7282 0.7282
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0131 0.0288 1
Echinococcus granulosus neuropeptide s receptor 0.0468 0.2105 0.2598
Brugia malayi MH2 domain containing protein 0.0862 0.4219 0.4219
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1431 0.7282 0.7282
Echinococcus multilocularis tar DNA binding protein 0.1431 0.7282 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0613 0.2881 0.3707
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0131 0.0288 1
Schistosoma mansoni tar DNA-binding protein 0.1431 0.7282 1
Echinococcus multilocularis neuropeptide receptor A26 0.0468 0.2105 0.2598
Loa Loa (eye worm) hypothetical protein 0.1324 0.6705 0.6705
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0131 0.0288 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0131 0.0288 0.0288
Onchocerca volvulus 0.1252 0.6317 0.5
Schistosoma mansoni hypothetical protein 0.0613 0.2881 0.3707
Loa Loa (eye worm) TAR-binding protein 0.1431 0.7282 0.7282
Loa Loa (eye worm) hypothetical protein 0.0613 0.2881 0.2881
Schistosoma mansoni tar DNA-binding protein 0.1431 0.7282 1
Echinococcus multilocularis neuropeptide s receptor 0.0468 0.2105 0.2598
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0288 1
Schistosoma mansoni hypothetical protein 0.0613 0.2881 0.3707
Brugia malayi hypothetical protein 0.1252 0.6317 0.6317
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0613 0.2881 0.3707
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1937 1 1
Brugia malayi Isocitrate dehydrogenase 0.0131 0.0288 0.0288
Loa Loa (eye worm) latrophilin receptor protein 2 0.0613 0.2881 0.2881

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.98 mg kg-1 In vivo Antipsychotic activity was quantified by inhibition of apomorphine-induced climbing(CL 95%) by mice ChEMBL. 10425088
ED50 (functional) > 4 mg kg-1 In vivo Antipsychotic activity was quantified by induction of catalepsy in mice ChEMBL. 10425088
Ki (binding) = -7.95 In vitro ability to displace [3H]-ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane. ChEMBL. 10425088
Ki (binding) = -6.76 In vitro ability to displace [3H]-spiperone binding from dopamine receptor D2 in rat striatal membrane. ChEMBL. 10425088
Ki (binding) = -6.25 In vitro ability to displace [3H]-SCH-23,390 binding from Dopamine 1 (D1) receptor in rat striatal membrane. ChEMBL. 10425088

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.