Detailed information for compound 502574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1072.22 | Formula: C54H69N15O9
  • H donors: 13 H acceptors: 10 LogP: 0.93 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC=C(C(=O)NC(=O)[C@H](NC1=O)Cc1nc[nH]c1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)N)CCCN=C(N)N)NC(=O)C
  • InChi: 1S/C54H69N15O9/c1-3-4-15-40(63-31(2)70)48(73)68-45-27-46(71)59-21-10-9-17-41(50(75)69-53(78)44(67-52(45)77)26-36-29-58-30-62-36)65-51(76)43(25-35-28-61-39-16-8-7-14-37(35)39)66-49(74)42(18-11-22-60-54(56)57)64-47(72)38(55)24-32-19-20-33-12-5-6-13-34(33)23-32/h5-8,12-14,16-17,19-20,23,28-30,38,40,42-45,61H,3-4,9-11,15,18,21-22,24-27,55H2,1-2H3,(H,58,62)(H,59,71)(H,63,70)(H,64,72)(H,65,76)(H,66,74)(H,67,77)(H,68,73)(H4,56,57,60)(H,69,75,78)/b41-17+/t38-,40+,42+,43+,44+,45+/m1/s1
  • InChiKey: AAYAOKGARFDWNA-LMGQJVMSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0167 0.0167
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0167 0.0167
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.007 0.007
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0167 0.0167
Onchocerca volvulus 0.002 0.0167 0.5
Schistosoma mansoni dihydrofolate reductase 0.0343 0.5876 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0343 0.5876 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0167 0.0167
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0167 0.0167
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0167 0.0167
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0167 0.0283
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0167 0.0283
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0167 0.0167
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0131 0.2132 0.5
Brugia malayi follicle stimulating hormone receptor 0.0231 0.3898 0.3898
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0167 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0167 0.0167
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0167 0.0283
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0167 0.0167
Brugia malayi steroid hormone receptor 0.002 0.0167 0.0167
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0167 0.0283
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0167 0.0283
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0167 0.0167
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 0.3898 0.3898
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0167 0.0283
Brugia malayi dihydrofolate reductase family protein 0.0343 0.5876 0.5876
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0131 0.2132 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0167 0.0283
Schistosoma mansoni coup transcription factor 0.002 0.0167 0.0283
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0131 0.2132 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0167 0.0283
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0167 0.0283
Brugia malayi nuclear receptor NHR-88 0.002 0.0167 0.0167
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0167 0.0283
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0167 0.0283
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.007 0.007
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0131 0.2132 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0343 0.5876 0.5876
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0167 0.0167
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0131 0.2132 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0167 0.0283
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0343 0.5876 1
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0167 0.0167
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0167 0.0283
Schistosoma mansoni thyroid hormone receptor 0.002 0.0167 0.0283
Brugia malayi ecdysteroid receptor 0.002 0.0167 0.0167
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0167 0.0167
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0167 0.0167
Echinococcus multilocularis dihydrofolate reductase 0.0343 0.5876 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0167 0.0283
Echinococcus granulosus dihydrofolate reductase 0.0343 0.5876 1
Brugia malayi Cytochrome P450 family protein 0.0022 0.0206 0.0206
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0167 0.0283
Loa Loa (eye worm) hypothetical protein 0.0576 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0167 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0167 0.0167
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0131 0.2132 1
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0167 0.5
Schistosoma mansoni thyroid hormone receptor 0.002 0.0167 0.0283
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0167 0.0283
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0167 0.0167
Brugia malayi Cytochrome P450 family protein 0.0015 0.007 0.007
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0167 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0167 0.0167
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0167 0.0283
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0167 0.0283
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0206 0.0206
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0167 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0167 0.0167
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0167 0.0167
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0167 0.0167
Loa Loa (eye worm) hypothetical protein 0.002 0.0167 0.0167
Brugia malayi Dihydrofolate reductase 0.0343 0.5876 0.5876
Loa Loa (eye worm) CYP4Cod1 0.0015 0.007 0.007
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0167 0.5
Schistosoma mansoni nuclear hormone receptor 0.002 0.0167 0.0283
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0167 0.0167
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0167 0.0283
Chlamydia trachomatis dihydrofolate reductase 0.0343 0.5876 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0343 0.5876 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0167 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0167 0.0167
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0167 0.0283
Brugia malayi nuclear hormone receptor 0.002 0.0167 0.0167
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0167 0.0283
Echinococcus granulosus FTZ F1 alpha 0.002 0.0167 0.0283
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0167 0.0167
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0167 0.0167
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0167 0.0283
Brugia malayi Cytochrome P450 family protein 0.0015 0.007 0.007

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 nM Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC4 receptor expressed in HEK293 cells ChEMBL. 18088090
IC50 (binding) = 3.3 nM Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed in HEK293 cells ChEMBL. 18088090
pA2 (functional) = 8.7 Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of MT2 induced intracellular cAMP accumulation ChEMBL. 18088090
pA2 (functional) = 9.1 Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of MT2 induced intracellular cAMP accumulation ChEMBL. 18088090

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.

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