Detailed information for compound 71983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.044 | Formula: C30H30ClN5O3
  • H donors: 3 H acceptors: 5 LogP: 5.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc2c(cc1Cl)nc(c(c2OCC[C@@H]1CCCCN1)c1ccc2c(c1)CCC2)O)Nc1ccncn1
  • InChi: 1S/C30H30ClN5O3/c31-24-16-25-23(15-22(24)29(37)36-26-9-12-32-17-34-26)28(39-13-10-21-6-1-2-11-33-21)27(30(38)35-25)20-8-7-18-4-3-5-19(18)14-20/h7-9,12,14-17,21,33H,1-6,10-11,13H2,(H,35,38)(H,32,34,36,37)/t21-/m0/s1
  • InChiKey: LDPBFWKHHOZVLX-NRFANRHFSA-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
Homo sapiens gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0014 0.0087 0.0848
Echinococcus multilocularis kelch ECH associated protein 1 0.0093 0.0725 0.0725
Echinococcus multilocularis acylamino acid releasing enzyme 0.0014 0.0087 0.0087
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Leishmania major hypothetical protein, conserved 0.0398 0.3182 1
Schistosoma mansoni hypothetical protein 0.0093 0.0728 0.0874
Trypanosoma cruzi hypothetical protein, conserved 0.0208 0.1653 0.506
Trypanosoma brucei oligopeptidase b 0.0052 0.0396 0.0996
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0131 0.103 0.1237
Echinococcus granulosus tumor susceptibility gene 101 protein 0.1245 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0131 0.103 0.103
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0052 0.0396 0.0996
Loa Loa (eye worm) prolyl oligopeptidase 0.0014 0.0087 0.0087
Plasmodium falciparum peptidase, putative 0.0014 0.0087 0.5
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Brugia malayi prolyl oligopeptidase family protein 0.0014 0.0087 0.0087
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.1653 0.3282
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0131 0.103 0.3044
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0847 0.6795 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0014 0.0087 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0208 0.1653 0.506
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0014 0.0087 0.0087
Giardia lamblia Alanyl dipeptidyl peptidase 0.0014 0.0087 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0052 0.0396 0.5
Trypanosoma cruzi oligopeptidase b 0.0052 0.0396 0.0996
Loa Loa (eye worm) hypothetical protein 0.0131 0.103 0.103
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.1653 0.3282
Loa Loa (eye worm) prolyl oligopeptidase 0.0014 0.0087 0.0087
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0014 0.0087 0.0105
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0014 0.0087 0.0087
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0398 0.3182 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0052 0.0396 0.0996
Echinococcus multilocularis prolyl endopeptidase 0.0131 0.103 0.103
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Echinococcus granulosus Dipeptidyl peptidase 9 0.0014 0.0087 0.0087
Trypanosoma cruzi prolyl endopeptidase 0.0131 0.103 0.3044
Brugia malayi prolyl oligopeptidase family protein 0.0014 0.0087 0.0087
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0052 0.0396 0.0996
Plasmodium vivax hypothetical protein, conserved 0.0014 0.0087 0.5
Schistosoma mansoni tsg101-related 0.1037 0.8323 1
Toxoplasma gondii prolyl endopeptidase 0.0131 0.103 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0093 0.0725 0.0725
Echinococcus granulosus prolyl endopeptidase 0.0131 0.103 0.103
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0014 0.0087 0.0087
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0052 0.0396 0.0996
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.1245 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0131 0.103 0.1237
Trypanosoma brucei UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0117 0.0919 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0014 0.0087 0.0105
Leishmania major oligopeptidase b 0.0052 0.0396 0.0996
Trichomonas vaginalis hypothetical protein 0.0607 0.4859 1
Loa Loa (eye worm) hypothetical protein 0.1245 1 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0052 0.0396 0.0996
Schistosoma mansoni tsg101-related 0.1037 0.8323 1
Brugia malayi prolyl oligopeptidase family protein 0.0014 0.0087 0.0087
Echinococcus granulosus kelch ECH associated protein 1 like 0.0093 0.0725 0.0725
Brugia malayi GnHR receptor homolog 0.0558 0.4472 0.4472
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Entamoeba histolytica hypothetical protein 0.0208 0.1653 0.2335
Entamoeba histolytica hypothetical protein 0.0208 0.1653 0.2335
Echinococcus granulosus kelch ECH associated protein 1 0.0093 0.0725 0.0725
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Entamoeba histolytica hypothetical protein 0.0208 0.1653 0.2335
Schistosoma mansoni tsg101-related 0.0847 0.6795 0.8163
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0052 0.0396 0.5
Trypanosoma brucei prolyl endopeptidase 0.0131 0.103 0.3044
Echinococcus granulosus acylamino acid releasing enzyme 0.0014 0.0087 0.0087
Trypanosoma cruzi oligopeptidase b 0.0052 0.0396 0.0996
Loa Loa (eye worm) hypothetical protein 0.0014 0.0087 0.0087
Echinococcus granulosus kelch ECH associated protein 1 like 0.0093 0.0725 0.0725
Brugia malayi prolyl oligopeptidase family protein 0.0014 0.0087 0.0087
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Onchocerca volvulus Prolyl endopeptidase homolog 0.0131 0.103 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0014 0.0087 0.0105
Echinococcus multilocularis Kelch repeat type 1 0.0093 0.0728 0.0728
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0208 0.1653 0.506
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0398 0.3182 1
Entamoeba histolytica hypothetical protein 0.0208 0.1653 0.2335
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0014 0.0087 0.0105

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 nM Inhibition of recombinant human Gonadotropin-releasing hormone receptor ChEMBL. 10937733
IC50 (binding) = 0.7 nM Inhibition of recombinant human Gonadotropin-releasing hormone receptor ChEMBL. 10937733
IC50 (functional) = 16 nM Compound was evaluated for its antagonism in CHO cells expressing the human receptor (hPI) ChEMBL. 10937733

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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