Detailed information for compound 279045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.052 | Formula: C25H32ClN2O2S-
  • H donors: 0 H acceptors: 1 LogP: 5.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CC[C@H]([C@H]2N(C(=O)Cc1ccc(cc1)SC)C)N1CCCC1.[Cl-]
  • InChi: 1S/C25H32N2O2S.ClH/c1-26(24(28)17-18-9-11-19(30-3)12-10-18)25-21-7-6-8-23(29-2)20(21)13-14-22(25)27-15-4-5-16-27;/h6-12,22,25H,4-5,13-17H2,1-3H3;1H/p-1/t22-,25-;/m0./s1
  • InChiKey: DJWONYGXNUQZKU-YSCHMLPRSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0055 0.0198 0.0198
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0203 0.1509 1
Loa Loa (eye worm) heterochromatin protein 1 0.0074 0.0366 0.0366
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0106 0.0649 0.2538
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.0222 0.1048
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.0222 0.1048
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0053 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0045 0.0109 0.0109
Schistosoma mansoni chromobox protein 0.0074 0.0366 0.1371
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.0222 0.1048
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0107 0.0969
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0331 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.0635 0.3923
Echinococcus multilocularis protein patched 0.0045 0.0109 0.0263
Loa Loa (eye worm) hypothetical protein 0.0036 0.0032 0.0032
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.0635 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0109 0.0109
Echinococcus granulosus chromobox protein 1 0.0074 0.0366 0.2049
Echinococcus multilocularis geminin 0.018 0.13 0.8547
Brugia malayi mbt repeat family protein 0.0051 0.016 0.0128
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.0331 0.123
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0079 0.0079
Schistosoma mansoni hypothetical protein 0.0311 0.2464 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0331 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.0222 0.019
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0109 0.0263
Loa Loa (eye worm) hypothetical protein 0.0058 0.0222 0.0222
Brugia malayi chromobox protein homolog 3 0.0041 0.0079 0.0047
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.0331 0.5
Echinococcus multilocularis expressed conserved protein 0.0098 0.0579 0.3534
Onchocerca volvulus Phospholipase A2 homolog 0.1164 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0095 0.0256
Echinococcus multilocularis chromobox protein 1 0.0074 0.0366 0.2049
Brugia malayi mbt repeat family protein 0.0051 0.016 0.0128
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.016 0.0618
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0109 0.0263
Onchocerca volvulus 0.0051 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.1164 1 1
Onchocerca volvulus Phospholipase A2 homolog 0.1164 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.018 0.0148
Schistosoma mansoni hypothetical protein 0.018 0.13 0.5213
Trichomonas vaginalis chromobox protein, putative 0.0074 0.0366 1
Echinococcus granulosus Niemann Pick C1 protein 0.0149 0.1031 0.6675
Schistosoma mansoni hypothetical protein 0.018 0.13 0.5213
Echinococcus multilocularis Niemann Pick C1 protein 0.0149 0.1031 0.6675
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.0222 0.0779
Trichomonas vaginalis chromobox protein, putative 0.0074 0.0366 1
Brugia malayi hypothetical protein 0.016 0.1128 0.1099
Schistosoma mansoni chromobox protein 0.0074 0.0366 0.1371
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0107 0.0969
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0051 0.016 0.016
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.016 0.0525
Brugia malayi Heterochromatin protein 1 0.0074 0.0366 0.0334
Loa Loa (eye worm) hypothetical protein 0.016 0.1128 0.1128
Loa Loa (eye worm) hypothetical protein 0.0041 0.0079 0.0079
Brugia malayi CHE-14 protein 0.0045 0.0109 0.0077
Schistosoma mansoni hypothetical protein 0.0043 0.0095 0.0256
Echinococcus granulosus chromobox protein 1 0.0074 0.0366 0.2049
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0109 0.1044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.018 0.018
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.0331 0.1811
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0109 0.0263
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.0635 0.3923
Loa Loa (eye worm) MBCTL1 0.0058 0.0222 0.0222
Echinococcus granulosus expressed conserved protein 0.0098 0.0579 0.3534
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.016 0.0525
Echinococcus granulosus geminin 0.018 0.13 0.8547
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.0222 0.1048
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.016 0.0618
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.0635 0.0605
Schistosoma mansoni patched 1 0.0045 0.0109 0.0315
Echinococcus multilocularis chromobox protein 1 0.0074 0.0366 0.2049
Loa Loa (eye worm) hypothetical protein 0.0104 0.0635 0.0635
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.0331 0.03
Schistosoma mansoni hypothetical protein 0.0043 0.0095 0.0256
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.018 0.0148
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.016 0.0618
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.0331 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.1164 1 1
Echinococcus multilocularis protein dispatched 1 0.0051 0.0165 0.0652
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0203 0.1509 1
Schistosoma mansoni hypothetical protein 0.0043 0.0095 0.0256
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.0331 0.1811
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.016 0.0525
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.016 0.016
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.016 0.0618
Loa Loa (eye worm) hypothetical protein 0.0051 0.016 0.016
Onchocerca volvulus 0.016 0.1128 0.1128

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 15 nM In vitro binding property against kappa opioid receptor ChEMBL. No reference
Activity (binding) = 690 nM In vitro binding property against mu opioid receptor ChEMBL. No reference
ED50 (functional) > 81 mg kg-1 Antagonistic effect on mouse phenylquinone writhing (PQW ) test, subcutaneous administration ChEMBL. No reference
ED50 (functional) > 81 mg kg-1 Antagonistic effect on mouse phenylquinone writhing (PQW ) test, peroral administration 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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