Detailed information for compound 1098859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.492 | Formula: C23H26N6O2
  • H donors: 2 H acceptors: 3 LogP: 2.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)NCc1ccc(cc1C)C(=O)N1Cc2cnn(c2Nc2c1cccc2)C
  • InChi: 1S/C23H26N6O2/c1-15-11-16(9-10-17(15)12-24-23(31)27(2)3)22(30)29-14-18-13-25-28(4)21(18)26-19-7-5-6-8-20(19)29/h5-11,13,26H,12,14H2,1-4H3,(H,24,31)
  • InChiKey: HZZMEZIKHHEEDD-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 arginine vasopressin receptor 1A Starlite/ChEMBL References
Homo sapiens oxytocin receptor Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 2 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
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) acetylcholinesterase 1 0.0146 0.4861 0.5613
Trichomonas vaginalis set domain proteins, putative 0.0266 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.2613 0.5325
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2613 0.5325
Plasmodium vivax SET domain protein, putative 0.0034 0.0053 0.5
Trypanosoma brucei polo-like protein kinase 0.0093 0.2613 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0146 0.4861 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4861 0.5613
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.2613 0.5376
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.2613 0.2989
Echinococcus multilocularis acetylcholinesterase 0.0146 0.4861 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.2613 0.5
Echinococcus granulosus carboxylesterase 5A 0.0146 0.4861 1
Schistosoma mansoni kinase 0.0047 0.0649 0.1239
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Brugia malayi Carboxylesterase family protein 0.0146 0.4861 0.5613
Brugia malayi Carboxylesterase family protein 0.0146 0.4861 0.5613
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.8618 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Brugia malayi Pre-SET motif family protein 0.0234 0.8618 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.2613 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.2613 0.5
Echinococcus granulosus acetylcholinesterase 0.0146 0.4861 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0053 0.5
Echinococcus granulosus acetylcholinesterase 0.0146 0.4861 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4861 0.5613
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.2613 0.2574
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.2613 0.2145
Giardia lamblia Kinase, PLK 0.0093 0.2613 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.2613 0.2989
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.4861 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.2613 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0053 0.0109
Echinococcus multilocularis acetylcholinesterase 0.0146 0.4861 1
Loa Loa (eye worm) carboxylesterase 0.0146 0.4861 0.5613

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 30 % Activity at human oxytocin receptor expressed in CHO cells assessed as inhibition of agonist-induced inositol phosphate accumulation at 1 uM ChEMBL. 20104850
Emax (functional) = 16 % Activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation at 1 uM ChEMBL. 20104850
Ki (binding) = 170 nM Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells ChEMBL. 20104850
Ki (binding) > 1000 nM Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells ChEMBL. 20104850
Ki (binding) > 5000 nM Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells ChEMBL. 20104850
Kinact (functional) = 134 nM Activity at human vasopressin V1a receptor expressed in CHO cells assessed as inhibition of agonist-induced inositol phosphate accumulation ChEMBL. 20104850

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.