Detailed information for compound 1076676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.827 | Formula: C17H21ClN4O2
  • H donors: 1 H acceptors: 1 LogP: 1.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1NCCN(C1)c1ccc(=O)n(n1)CCOc1ccccc1Cl
  • InChi: 1S/C17H21ClN4O2/c1-13-12-21(9-8-19-13)16-6-7-17(23)22(20-16)10-11-24-15-5-3-2-4-14(15)18/h2-7,13,19H,8-12H2,1H3/t13-/m0/s1
  • InChiKey: XVHWENPUOOAJNK-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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) hypothetical protein 0.0064 0.0797 0.1693
Schistosoma mansoni jumonji domain containing protein 0.0131 0.2044 0.4181
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.0078 0.0872
Brugia malayi PHD-finger family protein 0.0029 0.0135 0.0078
Schistosoma mansoni hypothetical protein 0.0284 0.4889 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0135 0.3219
Loa Loa (eye worm) hypothetical protein 0.0024 0.0057 0.0121
Schistosoma mansoni phosphatidylserine receptor 0.0024 0.0057 0.0117
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0026 0.0094 0.019
Loa Loa (eye worm) MBCTL1 0.0053 0.0593 0.1261
Plasmodium falciparum phd finger protein, putative 0.0029 0.0135 0.3219
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0103 0.1525 0.312
Echinococcus granulosus lysine specific demethylase 5A 0.0093 0.1341 0.4358
Schistosoma mansoni phd/f-box containing protein 0.0024 0.0057 0.0117
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.0751 0.2387
Brugia malayi PHD-finger family protein 0.0026 0.0082 0.0025
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0135 0.0276
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0473 0.1005
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0416 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.0416 0.0883
Schistosoma mansoni jumonji domain containing protein 0.0024 0.0057 0.0117
Echinococcus multilocularis jumonji domain containing 1A 0.0024 0.0057 0.0068
Echinococcus multilocularis lysine specific demethylase 6a 0.0024 0.0057 0.0068
Loa Loa (eye worm) hypothetical protein 0.0029 0.0135 0.0286
Echinococcus multilocularis phd:f box containing protein 0.0024 0.0057 0.0068
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0135 0.0328
Brugia malayi Bromodomain containing protein 0.0077 0.1045 0.0994
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0135 0.0286
Echinococcus granulosus expressed conserved protein 0.0095 0.1381 0.4492
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.0299 0.6539
Echinococcus multilocularis protein patched 0.0044 0.0416 0.1266
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0037 0.0299 0.0243
Loa Loa (eye worm) hypothetical protein 0.0044 0.0423 0.0899
Schistosoma mansoni protein phosphatase 2C 0.0024 0.0057 0.0117
Onchocerca volvulus 0.0274 0.4705 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0416 0.0883
Echinococcus granulosus peregrin 0.0031 0.018 0.048
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.0299 0.0635
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0473 0.1457
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.015 0.2402 0.7902
Loa Loa (eye worm) hypothetical protein 0.0053 0.0593 0.1261
Plasmodium falciparum flap endonuclease 1 0.0025 0.0078 0.0872
Echinococcus granulosus flap endonuclease 1 0.0025 0.0078 0.0138
Echinococcus granulosus lysine specific demethylase 6a 0.0024 0.0057 0.0068
Brugia malayi Flap endonuclease-1 0.0025 0.0078 0.0021
Schistosoma mansoni jumonji/arid domain-containing protein 0.0093 0.1341 0.2743
Brugia malayi mbt repeat family protein 0.0047 0.0473 0.0418
Echinococcus granulosus jumonji domain containing protein 0.004 0.0343 0.1023
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0343 0.1023
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0473 0.1457
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0078 0.0872
Brugia malayi Bromodomain containing protein 0.004 0.034 0.0284
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0135 0.0328
Schistosoma mansoni bromodomain containing protein 0.0065 0.082 0.1677
Loa Loa (eye worm) transcription factor SMAD2 0.0253 0.431 0.9161
Echinococcus granulosus Niemann Pick C1 protein 0.0145 0.2308 0.7589
Echinococcus multilocularis lysine specific demethylase 5A 0.0091 0.1304 0.4235
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0078 0.0872
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0593 0.1859
Echinococcus granulosus geminin 0.0178 0.2916 0.962
Loa Loa (eye worm) jmjC domain-containing protein 0.0093 0.1341 0.285
Schistosoma mansoni flap endonuclease-1 0.0023 0.0032 0.0066
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0037 0.0299 0.0611
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.0299 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0135 0.3219
Onchocerca volvulus 0.0047 0.0473 0.074
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0473 0.1457
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.0299 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0253 0.431 0.9161
Brugia malayi CHE-14 protein 0.0044 0.0416 0.0361
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0024 0.0057 0.0117
Brugia malayi jmjC domain containing protein 0.015 0.2402 0.2358
Brugia malayi jmjC domain containing protein 0.0093 0.1341 0.1292
Schistosoma mansoni hypothetical protein 0.0178 0.2916 0.5964
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0135 0.3219
Schistosoma mansoni hypothetical protein 0.0042 0.0386 0.079
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0102 0.1496 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0102 0.1496 0.1447
Brugia malayi mbt repeat family protein 0.0047 0.0473 0.0418
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0473 0.1457
Echinococcus multilocularis peregrin 0.0031 0.018 0.048
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0037 0.0299 0.0875
Loa Loa (eye worm) hypothetical protein 0.0073 0.0963 0.2046
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.0299 1
Schistosoma mansoni hypothetical protein 0.0042 0.0386 0.079
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0701 0.1489
Echinococcus granulosus phd:f box containing protein 0.0024 0.0057 0.0068
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0078 0.0138
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0037 0.0299 1
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0473 0.0967
Giardia lamblia PHD finger protein 15 0.0029 0.0135 1
Schistosoma mansoni hypothetical protein 0.0042 0.0386 0.079
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 0.0299 0.6539
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0057 0.0121
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0057 0.0121
Brugia malayi Bromodomain containing protein 0.0031 0.018 0.0124
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.0078 0.0872
Echinococcus multilocularis JmjC domain containing protein 4 0.0024 0.0057 0.0068
Echinococcus multilocularis protein dispatched 1 0.005 0.053 0.1649
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0078 0.0166
Schistosoma mansoni jumonji/arid domain-containing protein 0.0093 0.1341 0.2743
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0037 0.0299 0.1556
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0184 0.303 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0037 0.0299 1
Schistosoma mansoni hypothetical protein 0.0178 0.2916 0.5964
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0593 0.0539
Brugia malayi Pax transcription factor protein 2 0.0274 0.4705 0.4675
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0593 0.1859
Schistosoma mansoni patched 1 0.0044 0.0416 0.085
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.0299 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0593 0.1859
Echinococcus granulosus Protein patched homolog 1 0.0044 0.0416 0.1266
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0037 0.0299 0.0875
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0037 0.0299 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0386 0.0821
Schistosoma mansoni hypothetical protein 0.0042 0.0386 0.079
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0184 0.303 1
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.0416 0.1266
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.0751 0.2387
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0473 0.0967
Echinococcus multilocularis geminin 0.0178 0.2916 0.962
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0057 0.0121
Schistosoma mansoni hypothetical protein 0.0029 0.0135 0.0276
Echinococcus granulosus Niemann Pick C1 protein 0.0102 0.1496 0.4875
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.0078 0.0872
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.0299 0.0635
Loa Loa (eye worm) hypothetical protein 0.0053 0.0598 0.1272
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0026 0.0094 0.019
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0473 0.074
Echinococcus multilocularis Niemann Pick C1 protein 0.0102 0.1496 0.4875
Echinococcus multilocularis expressed conserved protein 0.0095 0.1381 0.4492
Loa Loa (eye worm) hypothetical protein 0.004 0.0341 0.0725
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0294 0.086
Echinococcus multilocularis Niemann Pick C1 protein 0.0145 0.2308 0.7589
Loa Loa (eye worm) hypothetical protein 0.0024 0.0057 0.0121
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0294 0.086
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.015 0.2402 0.7902
Echinococcus granulosus jumonji domain containing 1A 0.0024 0.0057 0.0068
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0593 0.1859
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.0416 0.1266
Echinococcus granulosus JmjC domain containing protein 4 0.0024 0.0057 0.0068
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0037 0.0299 0.0243
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0593 0.1213
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0037 0.0075
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0473 0.0967
Loa Loa (eye worm) pax transcription factor protein 2 0.0274 0.4705 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.1496 0.318
Brugia malayi MH2 domain containing protein 0.0253 0.431 0.4278
Loa Loa (eye worm) hypothetical protein 0.0047 0.0473 0.1005

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10000 nM Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of calcium mobilization by FLIPR assay ChEMBL. 19716297

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.

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