Detailed information for compound 1674752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.569 | Formula: C24H30F2N2O2S
  • H donors: 1 H acceptors: 1 LogP: 4.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1c2sc(c1)F)C
  • InChi: 1S/C24H30F2N2O2S/c1-16(2)27-23(29)19(13-17-5-3-4-6-20(17)25)15-28-10-8-24(9-11-28)22-18(7-12-30-24)14-21(26)31-22/h3-6,14,16,19H,7-13,15H2,1-2H3,(H,27,29)/t19-/m0/s1
  • InChiKey: MGXJHZTXCQHFQE-IBGZPJMESA-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 opiate receptor-like 1 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
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0158 0.5211 0.6404
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0231 0.8137 0.5
Echinococcus granulosus geminin 0.0158 0.5211 0.6404
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0069 0.16 0.1966
Brugia malayi Calcitonin receptor-like protein seb-1 0.0091 0.2517 0.2517
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0069 0.16 0.1966
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0231 0.8137 0.8137
Brugia malayi Proteasome A-type and B-type family protein 0.0231 0.8137 0.8137
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0069 0.16 0.1966
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0231 0.8137 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0231 0.8137 1
Echinococcus granulosus proteasome prosome macropain 0.0231 0.8137 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0069 0.16 0.1966
Plasmodium vivax proteasome subunit beta type-1, putative 0.0069 0.16 0.1966
Brugia malayi proteasome subunit beta type 1 0.0069 0.16 0.16
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0069 0.16 0.1966
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0231 0.8137 1
Brugia malayi latrophilin 2 splice variant baaae 0.0062 0.1351 0.1351
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0231 0.8137 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0069 0.16 0.16
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0069 0.16 0.1966
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0231 0.8137 1
Echinococcus multilocularis geminin 0.0158 0.5211 0.6404
Loa Loa (eye worm) hypothetical protein 0.0277 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1351 0.1351
Schistosoma mansoni hypothetical protein 0.0158 0.5211 0.6404
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0231 0.8137 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0231 0.8137 1
Plasmodium falciparum proteasome subunit beta type-5 0.0231 0.8137 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0231 0.8137 1
Trypanosoma brucei proteasome beta 6 subunit 0.0069 0.16 0.1966
Toxoplasma gondii proteasome subunit beta type, putative 0.0231 0.8137 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0231 0.8137 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0091 0.2517 0.2517
Leishmania major proteasome beta 5 subunit, putative 0.0231 0.8137 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.2517 0.2517
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0069 0.16 0.1966
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0091 0.2517 0.2517
Schistosoma mansoni hypothetical protein 0.0062 0.1351 0.166
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0069 0.16 0.1966
Mycobacterium ulcerans proteasome PrcB 0.0231 0.8137 0.5
Echinococcus multilocularis proteasome (prosome, macropain) 0.0231 0.8137 1
Onchocerca volvulus 0.0277 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) = 0.228 nM Antagonist activity at human recombinant NOP receptor expressed in CHO cells assessed as inhibition of nociceptin-induced [35S]GTPgammaS binding after 2 hrs by scintillation proximity assay ChEMBL. 21438532
Kb (functional) = 0.288 nM Antagonist at against human cloned NOP receptor expressed in CHO cell membranes after 30 mins by [35S]GTPgammaS binding assay ChEMBL. 22541041
Ki (binding) = 0.231 nM Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter ChEMBL. 22541041
Ki (binding) = 0.231 nM Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting ChEMBL. 21438532

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.