Detailed information for compound 25581

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 782.969 | Formula: C47H54N6O5
  • H donors: 1 H acceptors: 4 LogP: 4.68 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CN(c1ccccn1)CCN(CCCCCCNC(=O)c1ccc(c(c1)C(=O)[O-])c1c2ccc(=[N+](C)C)cc2oc2c1ccc(c2)N(C)C)C
  • InChi: 1S/C47H54N6O5/c1-50(2)35-17-22-39-42(30-35)58-43-31-36(51(3)4)18-23-40(43)45(39)38-21-16-34(29-41(38)47(55)56)46(54)49-25-10-7-8-12-26-52(5)27-28-53(44-13-9-11-24-48-44)32-33-14-19-37(57-6)20-15-33/h9,11,13-24,29-31H,7-8,10,12,25-28,32H2,1-6H3,(H-,49,54,55,56)
  • InChiKey: JGQRXMOKSXAUDF-UHFFFAOYSA-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
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 muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0045 0.017 0.047
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0074 0.087 0.2923
Brugia malayi Adenine phosphoribosyltransferase 0.0045 0.017 0.017
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0191 0.3619 1
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Echinococcus granulosus adenine phosphoribosyltransferase 0.0045 0.017 0.047
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0074 0.087 0.2923
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3619 1
Leishmania major xanthine phosphoribosyltransferase 0.0191 0.3619 1
Onchocerca volvulus 0.0461 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0045 0.017 0.047
Chlamydia trachomatis transglycolase/transpeptidase 0.0074 0.087 0.5
Onchocerca volvulus 0.0191 0.3619 0.3509
Chlamydia trachomatis transglycolase/transpeptidase 0.0074 0.087 0.5
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Echinococcus multilocularis Protein lozenge 0.0058 0.0481 0.133
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0074 0.087 0.2923
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0045 0.017 0.047
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0074 0.087 0.2029
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0191 0.3619 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0191 0.3619 0.3619
Treponema pallidum penicillin-binding protein (pbp-1) 0.0074 0.087 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0074 0.087 0.2923
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0045 0.017 0.047
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0045 0.017 0.047
Schistosoma mansoni uracil phosphoribosyltransferase 0.0045 0.017 0.047
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3619 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.087 0.2029
Loa Loa (eye worm) runx1 0.0058 0.0481 0.0316
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0074 0.087 0.2029
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0074 0.087 0.2923
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0045 0.017 0.047
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0074 0.087 0.2029
Treponema pallidum penicillin-binding protein (pbp-2) 0.0074 0.087 1
Giardia lamblia Guanine phosphoribosyltransferase 0.0191 0.3619 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0045 0.017 0.047
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0074 0.087 0.2923
Loa Loa (eye worm) hypothetical protein 0.0461 1 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0074 0.087 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0146 0.2565 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0074 0.087 0.2029
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3619 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0191 0.3619 1
Loa Loa (eye worm) hypothetical protein 0.0461 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0045 0.017 0.047
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0074 0.087 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0074 0.087 0.2923
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0146 0.2565 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.0045 0.017 0.017
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0191 0.3619 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0191 0.3619 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0074 0.087 0.2029
Schistosoma mansoni lozenge 0.0058 0.0481 0.133

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.48 Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand ChEMBL. 12657255
pA2 (functional) = 7.48 Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand ChEMBL. 12657255
pKB (functional) = 7.54 Histamine H1 receptor antagonistic activity in U373MG human glioblastoma cells using fluorescence-labeled H1 as radioligand in Ca+2 assay ChEMBL. 12657255
pKB (functional) = 7.54 Histamine H1 receptor antagonistic activity in U373MG human glioblastoma cells using fluorescence-labeled H1 as radioligand in Ca+2 assay ChEMBL. 12657255

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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