Detailed information for compound 403588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1503.75 | Formula: C71H106N24O13
  • H donors: 21 H acceptors: 13 LogP: -3.28 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N
  • InChi: 1S/C71H106N24O13/c1-3-39(2)57(67(107)89-50(22-13-31-83-71(79)80)68(108)95-32-14-23-55(95)66(106)86-47(58(74)98)19-9-10-28-72)94-61(101)49(21-12-30-82-70(77)78)87-60(100)48(20-11-29-81-69(75)76)88-65(105)54-38-85-56(97)36-53(90-59(99)45(73)33-41-24-26-43(96)27-25-41)64(104)92-52(35-42-37-84-46-18-8-7-17-44(42)46)63(103)91-51(62(102)93-54)34-40-15-5-4-6-16-40/h4-8,15-18,24-27,37,39,45,47-55,57,84,96H,3,9-14,19-23,28-36,38,72-73H2,1-2H3,(H2,74,98)(H,85,97)(H,86,106)(H,87,100)(H,88,105)(H,89,107)(H,90,99)(H,91,103)(H,92,104)(H,93,102)(H,94,101)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/t39-,45-,47-,48-,49-,50-,51+,52-,53+,54+,55-,57-/m0/s1
  • InChiKey: PCMNBYSOCRMMCE-SUJAYCGQSA-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
Mus musculus opioid receptor, delta 1 Starlite/ChEMBL References
Rattus norvegicus Kappa opioid receptor Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 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 granulosus allatostatin A receptor Kappa opioid receptor   380 aa 320 aa 28.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 19.3 %
Brugia malayi GnHR receptor homolog Kappa opioid receptor   380 aa 345 aa 20.0 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 25.5 %
Schistosoma japonicum Rhodopsin, putative Kappa opioid receptor   380 aa 352 aa 22.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 20.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 387 aa 25.1 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 26.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Kappa opioid receptor   380 aa 313 aa 26.8 %
Onchocerca volvulus Programmed cell death protein 5 homolog Kappa opioid receptor   380 aa 353 aa 23.2 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 309 aa 19.4 %
Onchocerca volvulus Kappa opioid receptor   380 aa 403 aa 26.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.9 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 332 aa 20.5 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 384 aa 20.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Kappa opioid receptor   380 aa 408 aa 23.5 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Echinococcus granulosus orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 23.1 %
Echinococcus multilocularis allatostatin A receptor Kappa opioid receptor   380 aa 319 aa 27.6 %
Brugia malayi ORL1-like opioid receptor Kappa opioid receptor   380 aa 335 aa 24.5 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Kappa opioid receptor   380 aa 347 aa 22.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Kappa opioid receptor   380 aa 310 aa 20.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 344 aa 24.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Kappa opioid receptor   380 aa 335 aa 23.6 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 332 aa 23.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Kappa opioid receptor   380 aa 337 aa 25.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 359 aa 25.3 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 363 aa 22.9 %
Echinococcus granulosus neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.0 %
Echinococcus multilocularis orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 22.6 %
Echinococcus multilocularis neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.08 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0042 0.9639
Echinococcus multilocularis multidrug resistance associated protein 7 0.0015 0.0044 0.0055
Giardia lamblia MRP-like ABC transporter 0.0015 0.0044 0.0006
Entamoeba histolytica DNA repair and recombination protein, putative 0.0218 0.2618 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0218 0.2618 1
Giardia lamblia ABC transporter, putative 0.0015 0.0044 0.0006
Brugia malayi multidrug resistance related protein 1 0.0015 0.0044 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0015 0.0044 0.0055
Entamoeba histolytica hypothetical protein, conserved 0.0218 0.2618 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0218 0.2618 0.3316
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0218 0.2618 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0044 0.0167
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0218 0.2618 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0218 0.2618 0.3316
Echinococcus granulosus multidrug resistance associated protein 1 0.0015 0.0044 0.0055
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0015 0.0044 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0218 0.2618 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0015 0.0044 0.0055
Trypanosoma cruzi multidrug resistance protein E, putative 0.0015 0.0044 0.0167
Loa Loa (eye worm) hypothetical protein 0.0015 0.0044 1
Mycobacterium ulcerans proteasome PrcA 0.08 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0218 0.2618 1
Schistosoma mansoni hypothetical protein 0.0218 0.2618 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0044 0.0006
Giardia lamblia Multidrug resistance-associated protein 1 0.0015 0.0044 0.0006
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0218 0.2618 1
Brugia malayi ABC transporter transmembrane region family protein 0.0015 0.0044 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0218 0.2618 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0218 0.2618 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0015 0.0044 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0015 0.0044 0.0167
Giardia lamblia Rrm3p helicase 0.0218 0.2618 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.7894 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0044 1
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.7894 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.19 nM Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1 ChEMBL. 14711314
EC50 (functional) = 4.19 nM Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO cells expressing Opioid receptor kappa 1 ChEMBL. 14711314
Ki (binding) = 1.33 nM Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]-diprenorphine as radioligand ChEMBL. 14711314
Ki (binding) = 1.33 nM Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]-diprenorphine as radioligand ChEMBL. 14711314
Ki (binding) = 2.09 nM Binding affinity towards Opioid receptor mu 1 ChEMBL. 14711314
Ki (binding) = 2.09 nM Binding affinity towards Opioid receptor mu 1 ChEMBL. 14711314
Ki (binding) = 7070 nM Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]-DPDPE as radioligand ChEMBL. 14711314
Ki (binding) = 7070 nM Binding affinity towards opioid receptor delta 1 expressed in CHO cells was determined by using [3H]-DPDPE as radioligand ChEMBL. 14711314
Ki ratio (binding) Compound was evaluated for opioid receptor selectivity, expressed as Ki ratio (kappa/mu/delta); 1/1.6/5320 ChEMBL. 14711314
Ki ratio (binding) 0 Compound was evaluated for opioid receptor selectivity, expressed as Ki ratio (kappa/mu/delta); 1/1.6/5320 ChEMBL. 14711314

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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