Detailed information for compound 1577624

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.023 | Formula: C28H30ClN5O2
  • H donors: 1 H acceptors: 2 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CN(c1ccccn1)CCN1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)Cl
  • InChi: 1S/C28H30ClN5O2/c1-36-24-8-5-21(6-9-24)20-34(27-4-2-3-11-30-27)17-14-32-12-15-33(16-13-32)28(35)26-19-22-18-23(29)7-10-25(22)31-26/h2-11,18-19,31H,12-17,20H2,1H3
  • InChiKey: BWBDWEIXBARWJD-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
Homo sapiens histamine receptor H4 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Cavia porcellus Histamine H1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.032 0.2639 0.2639
Schistosoma mansoni choline o-acyltransferase 0.0153 0.1144 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0153 0.1144 0.1144
Leishmania major carnitine/choline acetyltransferase, putative 0.0153 0.1144 0.2185
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0153 0.1144 0.2185
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0153 0.1144 0.2185
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.032 0.2639 1
Trypanosoma cruzi hypothetical protein, conserved 0.0153 0.1144 0.2185
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0153 0.1144 0.2185
Onchocerca volvulus 0.0153 0.1144 0.5
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.032 0.2639 0.2639
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0153 0.1144 0.4335
Trypanosoma cruzi hypothetical protein, conserved 0.0153 0.1144 0.2185
Schistosoma mansoni choline o-acyltransferase 0.0153 0.1144 1
Onchocerca volvulus 0.0153 0.1144 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.032 0.2639 0.5042
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.032 0.2639 0.4854
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0153 0.1144 0.4335
Brugia malayi Choline O-acetyltransferase 0.0153 0.1144 0.1144
Onchocerca volvulus 0.0153 0.1144 0.5
Echinococcus granulosus choline O acetyltransferase 0.0153 0.1144 0.189
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0608 0.5235 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0608 0.5235 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.032 0.2639 0.4854
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0608 0.5235 1
Trypanosoma cruzi hypothetical protein, conserved 0.0153 0.1144 0.2185
Loa Loa (eye worm) hypothetical protein 0.1138 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0153 0.1144 0.2185
Trypanosoma brucei hypothetical protein, conserved 0.0153 0.1144 0.4335
Onchocerca volvulus 0.0153 0.1144 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0153 0.1144 0.1144
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0191 0.0191
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0153 0.1144 0.1144
Brugia malayi Choline O-acetyltransferase 0.0153 0.1144 0.1144
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0608 0.5235 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0153 0.1144 0.4335
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0153 0.1144 0.2185
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0153 0.1144 0.2185
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0608 0.5235 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0 0.5
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0153 0.1144 0.2185
Loa Loa (eye worm) choline O-acetyltransferase 0.0153 0.1144 0.1144
Echinococcus multilocularis choline O acetyltransferase 0.0153 0.1144 0.189
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.032 0.2639 0.5042

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Partial agonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins ChEMBL. 21944853
Kd (functional) = 7.69 Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins ChEMBL. 21944853
Ki (binding) = 4.8 Displacement of [3H]histamine from human H4R expressed in Sf9 cells co-expressing RGS19, Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting ChEMBL. 21944853
Ki (binding) = 6.11 Displacement of [3H]mepyramine from human H1R expressed in Sf9 cells co-expressing RGS4 after 90 mins by liquid scintillation counting ChEMBL. 21944853

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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