Detailed information for compound 996337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.385 | Formula: C23H27Cl2N3O3
  • H donors: 2 H acceptors: 3 LogP: 5.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc(cc1)NC(=O)c1nn(c(c1)C)Cc1cc(Cl)ccc1OCC(C)C.Cl
  • InChi: 1S/C23H26ClN3O3.ClH/c1-15(2)14-30-22-9-6-19(24)11-18(22)12-27-16(3)10-21(26-27)23(29)25-20-7-4-17(13-28)5-8-20;/h4-11,15,28H,12-14H2,1-3H3,(H,25,29);1H
  • InChiKey: TVMPGOVMGYBRSU-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 prostaglandin E receptor 1 (subtype EP1), 42kDa 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
Echinococcus granulosus chromobox protein 1 0.0068 0.888 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.5517 0.5956
Entamoeba histolytica hypothetical protein 0.0036 0.3392 0.5
Schistosoma mansoni chromobox protein 0.0068 0.888 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.3684 0.2714
Entamoeba histolytica hypothetical protein 0.0036 0.3392 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.3392 0.382
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0947 0.1067
Echinococcus granulosus zinc finger protein 0.0019 0.0435 0.049
Trichomonas vaginalis chromobox protein, putative 0.0041 0.4188 0.3419
Trichomonas vaginalis chromobox protein, putative 0.0041 0.4188 0.3419
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.3684 0.7399
Loa Loa (eye worm) hypothetical protein 0.0033 0.284 0.3066
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.5517 0.4813
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0947 0.1067
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3392 0.382
Loa Loa (eye worm) hypothetical protein 0.003 0.2253 0.2432
Schistosoma mansoni hypothetical protein 0.002 0.0618 0.0696
Trichomonas vaginalis chromobox protein, putative 0.0068 0.888 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3258 0.3669
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0947 0.1067
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.5517 0.4813
Schistosoma mansoni hypothetical protein 0.0036 0.3392 0.382
Echinococcus granulosus chromobox protein 1 0.0068 0.888 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0618 0.0667
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3258 0.3669
Echinococcus multilocularis chromobox protein 1 0.0068 0.888 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.4417 0.4769
Schistosoma mansoni bromodomain containing protein 0.0063 0.7978 0.8984
Brugia malayi Heterochromatin protein 1 0.0068 0.888 0.8704
Trichomonas vaginalis chromobox protein, putative 0.0068 0.888 1
Loa Loa (eye worm) hypothetical protein 0.004 0.4087 0.4413
Loa Loa (eye worm) hypothetical protein 0.0038 0.3679 0.3972
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.3684 0.2714
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3392 0.382
Brugia malayi hypothetical protein 0.0036 0.3392 0.2356
Echinococcus multilocularis zinc finger protein 0.0019 0.0435 0.049
Loa Loa (eye worm) hypothetical protein 0.0038 0.3684 0.3978
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.888 0.9588
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.284 0.1717
Schistosoma mansoni hypothetical protein 0.0033 0.284 0.3198
Brugia malayi chromobox protein homolog 3 0.0038 0.3684 0.2694
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.736 0.8288
Echinococcus multilocularis chromobox protein 1 0.0068 0.888 1
Entamoeba histolytica hypothetical protein 0.0036 0.3392 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.5517 0.5956
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.736 0.8288
Schistosoma mansoni zinc finger protein 0.0019 0.0435 0.049
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.4188 1
Brugia malayi Bromodomain containing protein 0.0038 0.3667 0.2673
Entamoeba histolytica hypothetical protein 0.0036 0.3392 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0106 0.0114
Schistosoma mansoni chromobox protein 0.0068 0.888 1
Loa Loa (eye worm) hypothetical protein 0.007 0.9262 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.5 Displacement of [H3PGE2 from human EP1 receptor expressed in CHOK1 cells ChEMBL. 18571922

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.