Detailed information for compound 2000936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.538 | Formula: C27H29N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1CCc2c(CC1)[nH]c1c2ccc(c1)n1ccc(cc1=O)OCc1ccccc1)C
  • InChi: 1S/C27H29N3O2/c1-19(2)29-13-11-24-23-9-8-21(16-26(23)28-25(24)12-14-29)30-15-10-22(17-27(30)31)32-18-20-6-4-3-5-7-20/h3-10,15-17,19,28H,11-14,18H2,1-2H3
  • InChiKey: WCQJFGLZMDBRCJ-UHFFFAOYSA-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 melanin-concentrating hormone receptor 1 Starlite/ChEMBL No 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
Schistosoma mansoni hypothetical protein 0.0022 0.0217 0.0217
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0333 0.0333
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0147 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0037 0.0114
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0147 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1741 0.1741
Echinococcus multilocularis zinc finger protein 0.0021 0.0153 0.0153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1741 0.1741
Brugia malayi PHD-finger family protein 0.0027 0.0477 0.0979
Schistosoma mansoni zinc finger protein 0.0021 0.0153 0.0153
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1741 0.1741
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0217 0.0667
Loa Loa (eye worm) hypothetical protein 0.0077 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1437 0.4413
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0147 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0147 0.5
Brugia malayi Bromodomain containing protein 0.0042 0.1289 0.3391
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0333 0.0333
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1741 0.1741
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0147 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.2587 0.2587
Toxoplasma gondii exonuclease III APE 0.0021 0.0147 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0147 0.0451
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.1145 0.1145
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0147 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0333 0.0333
Schistosoma mansoni hypothetical protein 0.0198 1 1
Schistosoma mansoni ap endonuclease 0.0021 0.0147 0.0147
Echinococcus granulosus zinc finger protein 0.0021 0.0153 0.0153
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.1145 0.1145
Schistosoma mansoni hypothetical protein 0.0198 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0147 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0147 0.5
Echinococcus multilocularis geminin 0.0198 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.2587 0.2587
Schistosoma mansoni bromodomain containing protein 0.0069 0.2805 0.2805
Brugia malayi Bromodomain containing protein 0.0082 0.3516 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1553 0.4769
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.1741 0.4731
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0147 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.1293 0.3972
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0147 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0147 0.0147
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0147 0.0147
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1741 0.1741
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0147 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1741 0.1741
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0147 0.0147
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0147 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0147 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.1741 0.5346
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0147 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1741 0.1741

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.2 nM BindingDB_Patents: Binding Assay. Evaluation of the affinity of compounds for the human MCH-1 receptor was accomplished using 4-(3,4,5-tritritiumbenzyloxy)-1-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-indazol-5-yl)pyridin-2(1H)-one and membranes prepared from stable CHO-K1 cells expressing the human MCH-1 receptor obtained from Euroscreen (Batch 1138). Cell membrane homogenates (8.92 µg protein) were incubated for 60 min at 25° C. with 1.4 nM of the [3H]-labeled compound in the absence or presence of the test compound in 50 mM Tris-HCl buffer, pH 7.4. Nonspecific binding was determined in the presence of 50 µM 1-(5-(4-cyanophenyl)bicyclo[3.1.0]hexan-2-yl)-3-(4-fluoro-3-(trifluoromethyl)phenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)urea. Following incubation, the samples were filtered rapidly under vacuum through Skatron 11731 filters, pre-soaked in 0.5% polyethylenimine, and washed with ice-cold 50 mM Tris-HCl buffer, pH 7.4, (wash setting 9,9,0) using a Skatron cell harvester. ChEMBL. No reference

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

No literature references available for this target.

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