Detailed information for compound 69028

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.478 | Formula: C26H22N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1C)Nc1ccc(cn1)C(=O)N1Cc2cccn2Cc2c1cccc2
  • InChi: 1S/C26H22N4O2/c1-18-7-2-4-10-22(18)25(31)28-24-13-12-19(15-27-24)26(32)30-17-21-9-6-14-29(21)16-20-8-3-5-11-23(20)30/h2-15H,16-17H2,1H3,(H,27,28,31)
  • InChiKey: OGRPTSJALBBHRP-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
Rattus norvegicus Vasopressin V1a receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 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 japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Vasopressin V1a receptor   424 aa 373 aa 24.9 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Echinococcus granulosus allatostatin A receptor Vasopressin V2 receptor   371 aa 361 aa 23.8 %
Echinococcus granulosus neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Onchocerca volvulus Phospholipase d-related homolog Vasopressin V2 receptor   371 aa 336 aa 19.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Vasopressin V1a receptor   424 aa 348 aa 21.6 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Vasopressin V2 receptor   371 aa 309 aa 21.0 %
Echinococcus multilocularis neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.6 %
Echinococcus multilocularis allatostatin A receptor Vasopressin V2 receptor   371 aa 362 aa 23.5 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Vasopressin V2 receptor   371 aa 332 aa 24.1 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cytochrome P450, putative 0.0265 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0265 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0265 1 0.5
Leishmania major cytochrome p450-like protein 0.0265 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0265 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0265 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0265 1 1
Loa Loa (eye worm) CYP4Cod1 0.0265 1 1
Trypanosoma brucei cytochrome P450, putative 0.0265 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM In vitro inhibition of (P[3H]-AVP binding towards isolated rat kidney medullary Vasopre ssin V2 receptor ChEMBL. 10406633
IC50 (binding) = 3 nM In vitro inhibition of (P[3H]-AVP binding towards isolated rat kidney medullary Vasopre ssin V2 receptor ChEMBL. 10406633
IC50 (binding) = 21 nM In vitro inhibition of (Phe-3,4,5 [3H]-) AVP binding towards isolated rat hepatic Vasopressin V1a receptor ChEMBL. 10406633
IC50 (binding) = 21 nM In vitro inhibition of (Phe-3,4,5 [3H]-) AVP binding towards isolated rat hepatic Vasopressin V1a receptor ChEMBL. 10406633
Urine volume (ADMET) = 5.3 ml 4hr-1 Amount of urine output was measured in rat at a dose of 10 mg/kg/po ChEMBL. 10406633

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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