Detailed information for compound 181593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.867 | Formula: C23H21ClF3NO
  • H donors: 1 H acceptors: 1 LogP: 5.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C23H21ClF3NO/c24-21-8-7-19(14-20(21)23(25,26)27)22(29)9-11-28(12-10-22)15-16-5-6-17-3-1-2-4-18(17)13-16/h1-8,13-14,29H,9-12,15H2
  • InChiKey: ZNWWFIQDEPGZND-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 opiate receptor-like 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 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
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2776 1 1
Trypanosoma brucei adenosine kinase, putative 0.2252 0.7353 0.7353
Trypanosoma brucei RNA helicase, putative 0.0814 0.0088 0.0088
Trypanosoma cruzi adenosine kinase, putative 0.2252 0.7353 1
Echinococcus granulosus adenosine kinase 0.2252 0.7353 0.5
Plasmodium falciparum aminodeoxychorismate lyase 0.0797 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.2252 0.7353 1
Leishmania major adenosine kinase, putative 0.2252 0.7353 0.7353
Toxoplasma gondii kinase, pfkB family protein 0.2252 0.7353 0.7353
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.2776 1 1
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.2776 1 1
Schistosoma mansoni adenosine kinase 0.2252 0.7353 1
Echinococcus multilocularis adenosine kinase 0.2252 0.7353 0.5
Entamoeba histolytica branched-chain amino acid aminotransferase, putative 0.2776 1 0.5
Onchocerca volvulus 0.1996 0.6056 0.5
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.2776 1 1
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.2776 1 0.5
Trypanosoma brucei adenosine kinase, putative 0.2252 0.7353 0.7353
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.2776 1 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2776 1 1
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.2776 1 0.5
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.2776 1 0.5
Plasmodium vivax aminodeoxychorismate lyase, putative 0.0797 0 0.5
Leishmania major branched-chain amino acid aminotransferase, putative 0.2776 1 1
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.2776 1 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2776 1 1
Schistosoma mansoni adenosine kinase 0.2252 0.7353 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) % Agonistic activity determined by ability to stimulate GTP gamma S binding in comparison to nociceptin (N/OFQ); ND = not determined ChEMBL. 15454210
Activity (binding) 0 % Agonistic activity determined by ability to stimulate GTP gamma S binding in comparison to nociceptin (N/OFQ); ND = not determined ChEMBL. 15454210
Activity (functional) > 10 % Partial agonistic activity of the compound was determined by its ability to stimulate NOP in comparison to DAMGO ChEMBL. 15454210
Activity (functional) > 10 % Partial agonistic activity of the compound was determined by its ability to stimulate NOP in comparison to DAMGO ChEMBL. 15454210
Inhibition (binding) = 70 % Inhibitory activity of the compound against human orphanin FQ receptor expressed in recombinant HEK 293 cells ChEMBL. 12951102
Inhibition (binding) = 70 % Inhibitory activity of the compound against human orphanin FQ receptor expressed in recombinant HEK 293 cells ChEMBL. 12951102
Ki (binding) = 2.5 nM Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand ChEMBL. 15454210
Ki (binding) = 2.5 nM Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand ChEMBL. 15454210
Ki (binding) = 879 nM Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells ChEMBL. 12951102
Ki (binding) = 879 nM Binding affinity for opioid receptor like 1 expressed in HEK-293 cells ChEMBL. 15454210
Ki (binding) = 879 nM Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells ChEMBL. 12951102
Ki (binding) = 879 nM Binding affinity for opioid receptor like 1 expressed in HEK-293 cells ChEMBL. 15454210

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.

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