Detailed information for compound 1637718

Basic information

Technical information
  • TDR Targets ID: 1637718
  • Name: [1-(4-formylpyridin-2-yl)-2-(7-methyl-1H-inda zol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazoli n-3-yl)piperidine-1-carboxylate
  • MW: 538.597 | Formula: C30H30N6O4
  • H donors: 2 H acceptors: 5 LogP: 3.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=Cc1ccnc(c1)C(OC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)Cc1cc(C)c2c(c1)cn[nH]2
  • InChi: 1S/C30H30N6O4/c1-19-12-21(13-23-16-32-34-28(19)23)15-27(26-14-20(18-37)6-9-31-26)40-30(39)35-10-7-24(8-11-35)36-17-22-4-2-3-5-25(22)33-29(36)38/h2-6,9,12-14,16,18,24,27H,7-8,10-11,15,17H2,1H3,(H,32,34)(H,33,38)
  • InChiKey: KNIQJRWXQKXCBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-(4-formyl-2-pyridyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
  • 4-(2-oxo-1,4-dihydroquinazolin-3-yl)-1-piperidinecarboxylic acid [1-(4-formyl-2-pyridyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] ester
  • 4-(2-keto-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylic acid [1-(4-formyl-2-pyridyl)-2-(7-methyl-1H-indazol-5-yl)ethyl] ester
  • [1-(4-methanoylpyridin-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcitonin receptor-like 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
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 461 aa 434 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348
Loa Loa (eye worm) plexin A 0.0755 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Brugia malayi Sema domain containing protein 0.0267 0.2348 0.2348
Schistosoma mansoni hypothetical protein 0.0267 0.2348 0.2874
Loa Loa (eye worm) sema domain-containing protein 0.0267 0.2348 0.2348
Brugia malayi hypothetical protein 0.0267 0.2348 0.2348
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Echinococcus granulosus semaphorin 5B 0.0267 0.2348 0.2348
Schistosoma mansoni plexin 0.0372 0.3991 0.4885
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348
Loa Loa (eye worm) hypothetical protein 0.0638 0.8169 0.8169
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Echinococcus multilocularis hypothetical protein 0.0267 0.2348 0.2348
Schistosoma mansoni hypothetical protein 0.0372 0.3991 0.4885
Echinococcus granulosus plexin a4 0.0755 1 1
Schistosoma mansoni semaphorin 5-related 0.0267 0.2348 0.2874
Echinococcus multilocularis plexin a4 0.0755 1 1
Echinococcus multilocularis semaphorin 5B 0.0267 0.2348 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0117 0 0.5
Brugia malayi Plexin repeat family protein 0.0638 0.8169 0.8169
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0117 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0117 0 0.5
Schistosoma mansoni plexin 0.0638 0.8169 1
Entamoeba histolytica tyrosin kinase, putative 0.0148 0.0489 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0117 0 0.5
Brugia malayi Sema domain containing protein 0.0267 0.2348 0.2348
Onchocerca volvulus 0.0638 0.8169 1
Schistosoma mansoni hypothetical protein 0.0267 0.2348 0.2874
Loa Loa (eye worm) hypothetical protein 0.0372 0.3991 0.3991
Echinococcus granulosus semaphorin 1A 0.0267 0.2348 0.2348
Loa Loa (eye worm) sema domain-containing protein 0.0267 0.2348 0.2348
Entamoeba histolytica protein kinase domain containing protein 0.0148 0.0489 1
Brugia malayi hypothetical protein 0.0267 0.2348 0.2348
Loa Loa (eye worm) hypothetical protein 0.0267 0.2348 0.2348

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.21 nM Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting ChEMBL. 22429470
IC50 (functional) = 0.28 nM Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production ChEMBL. 22429470

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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