Detailed information for compound 72022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.105 | Formula: C31H37ClN4O
  • H donors: 0 H acceptors: 1 LogP: 6.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)c1ccc(cc1)/C(=N/c1ccccc1Cl)/N1CCCN(CC1)CCc1ccccc1)CC
  • InChi: 1S/C31H37ClN4O/c1-3-35(4-2)31(37)27-17-15-26(16-18-27)30(33-29-14-9-8-13-28(29)32)36-21-10-20-34(23-24-36)22-19-25-11-6-5-7-12-25/h5-9,11-18H,3-4,10,19-24H2,1-2H3/b33-30-
  • InChiKey: UOPQEEUABAIIAF-MEIHLTSWSA-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus epidermal growth factor receptor 0.0948 0.248 0.228
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.0908 0.0666
Loa Loa (eye worm) disintegrin family protein 0.0791 0.1703 0.2858
Echinococcus granulosus disintegrin and metalloproteinase 0.1161 0.3538 0.3366
Brugia malayi Furin-like cysteine rich region family protein 0.0948 0.248 0.2848
Schistosoma mansoni tyrosine kinase 0.0504 0.0277 0.0054
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.1139 0.343 0.3255
Brugia malayi Matrixin family protein 0.1648 0.5957 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.1161 0.3538 0.3366
Onchocerca volvulus Matrix metalloproteinase homolog 0.1483 0.514 0.9186
Onchocerca volvulus Matrilysin homolog 0.1555 0.5498 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0814 0.182 0.5
Brugia malayi hypothetical protein 0.0723 0.1365 0.0553
Loa Loa (eye worm) matrixin family protein 0.1648 0.5957 1
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0647 0.0991 0.2231
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0814 0.182 0.1489
Schistosoma mansoni tyrosine kinase 0.0509 0.0304 0.0136
Schistosoma mansoni hypothetical protein 0.0907 0.2279 0.6159
Onchocerca volvulus 0.0907 0.2279 0.2686
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.0908 0.0666
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.2462 1 1
Loa Loa (eye worm) hypothetical protein 0.0669 0.1096 0.1841
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0741 0.1455 0.3645
Echinococcus multilocularis epidermal growth factor receptor 0.0509 0.0304 0.0046
Mycobacterium ulcerans hydrolase 0.0814 0.182 0.5
Schistosoma mansoni dihydroceramide desaturase 0.1161 0.3538 1
Loa Loa (eye worm) matrix metalloproteinase 0.0669 0.1096 0.1841
Echinococcus multilocularis epidermal growth factor receptor 0.0948 0.248 0.228
Echinococcus granulosus epidermal growth factor receptor 0.0509 0.0304 0.0046
Loa Loa (eye worm) matrixin family protein 0.1483 0.514 0.8628
Loa Loa (eye worm) hypothetical protein 0.0669 0.1096 0.1841
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0509 0.0304 0.0046
Loa Loa (eye worm) TK/EGFR protein kinase 0.0948 0.248 0.4164
Schistosoma mansoni tyrosine kinase 0.0509 0.0304 0.0136
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0803 0.1763 0.4586
Brugia malayi Disintegrin family protein 0.1161 0.3538 0.5024
Loa Loa (eye worm) hypothetical protein 0.0741 0.1455 0.2442
Schistosoma mansoni tyrosine kinase 0.0504 0.0277 0.0054
Brugia malayi Hemopexin family protein 0.0907 0.2279 0.2433
Echinococcus multilocularis adam 17 protease 0.0647 0.0991 0.0751
Schistosoma mansoni tyrosine kinase 0.0504 0.0277 0.0054
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0723 0.1365 0.3373
Echinococcus multilocularis adam 0.0723 0.1365 0.1135
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.1139 0.343 0.3255
Mycobacterium leprae PROBABLE HYDROLASE 0.0814 0.182 0.5
Echinococcus granulosus adam 17 protease 0.1017 0.2826 0.2635
Loa Loa (eye worm) reprolysin 0.05 0.026 0.0436
Echinococcus granulosus adam 0.0723 0.1365 0.1135
Schistosoma mansoni tyrosine kinase 0.0948 0.248 0.6774
Loa Loa (eye worm) hypothetical protein 0.1412 0.4784 0.8031
Loa Loa (eye worm) hypothetical protein 0.0814 0.182 0.3055

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 29.6 nM Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane. ChEMBL. 11425550
Ki (binding) = 29.6 nM Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain membrane. ChEMBL. 11425550
Ki (binding) = 618 nM Inhibition of binding of [3H]-DAMGO to opioid receptor mu 1 from rat brain membrane. ChEMBL. 11425550
Ki (binding) = 618 nM Inhibition of binding of [3H]-DAMGO to opioid receptor mu 1 from rat brain membrane. ChEMBL. 11425550
Ratio (binding) = 21 Ratio of delta to that of mu opioid receptor affinity ChEMBL. 11425550

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.

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