Detailed information for compound 1528146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 815.018 | Formula: C39H66N12O7
  • H donors: 9 H acceptors: 7 LogP: -1.22 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCc1ccccc1)C
  • InChi: 1S/C39H66N12O7/c1-5-25(4)32(34(54)48-29(37(57)58)22-24(2)3)49-31(52)23-50(21-17-26-12-7-6-8-13-26)36(56)30-16-11-20-51(30)35(55)28(15-10-19-46-39(43)44)47-33(53)27(40)14-9-18-45-38(41)42/h6-8,12-13,24-25,27-30,32H,5,9-11,14-23,40H2,1-4H3,(H,47,53)(H,48,54)(H,49,52)(H,57,58)(H4,41,42,45)(H4,43,44,46)/t25-,27-,28-,29-,30-,32-/m0/s1
  • InChiKey: DZORUALHNFLLAP-KZECFEFESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neurotensin receptor 2 Starlite/ChEMBL References
Homo sapiens neurotensin receptor 1 (high affinity) 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 multilocularis proteasome (prosome, macropain) subunit, beta 0.0216 0.2368 0.2368
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0134 0.1048 0.1048
Plasmodium falciparum proteasome subunit beta type-5 0.0278 0.3364 1
Trypanosoma brucei proteasome beta 6 subunit 0.0216 0.2368 0.5699
Mycobacterium ulcerans proteasome PrcB 0.0278 0.3364 0.5
Brugia malayi proteasome subunit beta type 2 0.0134 0.1048 0.3117
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0069 0.0007 0.002
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0278 0.3364 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0278 0.3364 0.3364
Loa Loa (eye worm) proteasome subunit beta type 1 0.0216 0.2368 0.7033
Plasmodium vivax proteasome subunit beta type-5, putative 0.0278 0.3364 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0216 0.2368 0.5699
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0278 0.3364 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0216 0.2368 0.5699
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0278 0.3364 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0278 0.3364 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0216 0.2368 0.5699
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0278 0.3364 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0216 0.2368 0.7039
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0134 0.1048 0.3117
Leishmania major proteasome beta 5 subunit, putative 0.0278 0.3364 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0134 0.1048 0.3117
Echinococcus granulosus Ankyrin 0.0069 0.0007 0.0007
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0278 0.3364 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0134 0.1048 0.3103
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0134 0.1048 0.1048
Brugia malayi Proteasome A-type and B-type family protein 0.0278 0.3364 1
Echinococcus multilocularis Ankyrin 0.0069 0.0007 0.0007
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0216 0.2368 0.5699
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0691 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0216 0.2368 0.5699
Toxoplasma gondii proteasome subunit beta type, putative 0.0278 0.3364 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0216 0.2368 0.5699
Plasmodium vivax proteasome subunit beta type-1, putative 0.0216 0.2368 0.5699
Giardia lamblia Proteasome subunit beta type 1 0.0216 0.2368 0.5699
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0278 0.3364 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0216 0.2368 0.5699
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0278 0.3364 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0278 0.3364 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0216 0.2368 0.2368
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0278 0.3364 1
Echinococcus granulosus proteasome prosome macropain 0.0278 0.3364 0.3364
Brugia malayi proteasome subunit beta type 1 0.0216 0.2368 0.7039

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 20 nM Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells ChEMBL. 21446649
Ki (binding) = 2600 nM Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells ChEMBL. 21446649

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.