Detailed information for compound 109775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 902.158 | Formula: C43H71N11O8S
  • H donors: 10 H acceptors: 8 LogP: 1.56 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(C)C)N)CO)C)NC(=O)[C@@H]1N(CCc2c1cccc2)C(=O)C(NC(=O)C(NC(=O)C)CC1CCCCC1)CCCN=C(N)N
  • InChi: 1S/C43H71N11O8S/c1-25(2)22-35(44)53-40(60)34(24-55)52-37(57)26(3)48-38(58)31(18-21-63-5)50-41(61)36-30-15-10-9-14-29(30)17-20-54(36)42(62)32(16-11-19-47-43(45)46)51-39(59)33(49-27(4)56)23-28-12-7-6-8-13-28/h9-10,14-15,25-26,28,31-36,55H,6-8,11-13,16-24,44H2,1-5H3,(H,48,58)(H,49,56)(H,50,61)(H,51,59)(H,52,57)(H,53,60)(H4,45,46,47)/t26-,31-,32?,33?,34-,35-,36-/m0/s1
  • InChiKey: XJRFFTHFQVTBEW-SXBDQXJJSA-N  


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
Schistosoma mansoni hypothetical protein 0.008 0.0814 0.2601
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0022 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0022 0.5
Schistosoma mansoni survival motor neuron protein 0.0047 0.0409 0.1292
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0032
Brugia malayi Bromodomain containing protein 0.003 0.019 0.0642
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0267 0.0834
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.1391 0.3635
Brugia malayi intermediate filament protein 0.0027 0.0153 0.0517
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1305 0.341
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0252 0.294 0.7683
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0022 0.5
Loa Loa (eye worm) PHD-finger family protein 0.003 0.019 0.0496
Schistosoma mansoni hypothetical protein 0.0172 0.195 0.6266
Loa Loa (eye worm) hypothetical protein 0.0099 0.1048 0.274
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0015 0.0008 0.0027
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.0814 0.0807
Loa Loa (eye worm) hypothetical protein 0.0148 0.1657 0.4331
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0382 0.1205
Brugia malayi isocitrate dehydrogenase 0.0016 0.0022 0.0075
Onchocerca volvulus Alhambra homolog 0.003 0.019 0.0216
Schistosoma mansoni hypothetical protein 0.008 0.0814 0.2601
Brugia malayi Hint module family protein 0.0099 0.1048 0.3549
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1391 0.4462
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.019 0.0586
Plasmodium vivax hypothetical protein, conserved 0.003 0.019 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0253 0.2954 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.1048 0.274
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0015 0.0008 0.0021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0382 0.0374
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.019 0.0182
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0267 0.0697
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0776 0.2477
Echinococcus multilocularis tar DNA binding protein 0.0127 0.1391 0.1384
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0022 0.0058
Schistosoma mansoni lamin 0.0027 0.0153 0.0466
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.019 0.042
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0022 0.0014
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1391 0.4462
Brugia malayi Hint module family protein 0.0099 0.1048 0.3549
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0382 0.0864
Onchocerca volvulus 0.0047 0.0409 0.1492
Brugia malayi latrophilin 2 splice variant baaae 0.0173 0.1964 0.6647
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0015 0.0008 0.0021
Echinococcus granulosus lamin 0.0027 0.0153 0.0334
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0014
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Plasmodium falciparum phd finger protein, putative 0.003 0.019 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0153 0.0399
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0022 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Loa Loa (eye worm) RNA binding protein 0.0127 0.1391 0.3635
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0267 0.0259
Loa Loa (eye worm) hypothetical protein 0.003 0.019 0.0496
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0382 0.0864
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0382 0.0997
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0382 0.1205
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Brugia malayi jmjC domain containing protein 0.0036 0.0267 0.0903
Echinococcus multilocularis GPCR, family 2 0.008 0.0814 0.0807
Schistosoma mansoni hypothetical protein 0.003 0.019 0.0586
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.1869 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0267 0.0598
Loa Loa (eye worm) hypothetical protein 0.0173 0.1964 0.5131
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0153 0.0399
Echinococcus granulosus peregrin 0.003 0.019 0.042
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0579 0.1514
Brugia malayi jmjC domain containing protein 0.0097 0.1022 0.346
Giardia lamblia PHD finger protein 15 0.003 0.019 0.5
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0015 0.0008 0.0027
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.0814 0.1864
Echinococcus multilocularis geminin 0.0172 0.195 0.1944
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0382 0.1292
Echinococcus granulosus smoothened 0.033 0.3911 0.9026
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0333 0.0325
Brugia malayi hypothetical protein 0.0148 0.1657 0.5611
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.1979 0.1027
Brugia malayi RNA binding protein 0.0127 0.1391 0.4709
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1391 0.4462
Echinococcus granulosus tar DNA binding protein 0.0127 0.1391 0.3198
Loa Loa (eye worm) hypothetical protein 0.0323 0.3827 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0382 0.0374
Brugia malayi PHD-finger family protein 0.003 0.019 0.0642
Schistosoma mansoni hypothetical protein 0.008 0.0814 0.2601
Echinococcus multilocularis musashi 0.0027 0.0153 0.0145
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0022 0.0075
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0253 0.2954 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.019 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.294 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.2954 0.7719
Echinococcus granulosus Desert hedgehog protein 0.0364 0.4333 1
Echinococcus granulosus GPCR family 2 0.008 0.0814 0.1864
Echinococcus multilocularis smoothened 0.033 0.3911 0.3906
Echinococcus multilocularis lamin dm0 0.0027 0.0153 0.0145
Echinococcus multilocularis lamin 0.0027 0.0153 0.0145
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0153 0.0517
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1305 0.341
Schistosoma mansoni hypothetical protein 0.0173 0.1964 0.6308
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0267 0.0834
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0022 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0253 0.2954 0.7719
Schistosoma mansoni hypothetical protein 0.0172 0.195 0.6266
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0252 0.294 0.9953
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0333 0.0751
Loa Loa (eye worm) hypothetical protein 0.0232 0.2691 0.7033
Schistosoma mansoni hypothetical protein 0.0047 0.0409 0.1292
Brugia malayi MH2 domain containing protein 0.012 0.1305 0.4417
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0014
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.1022 0.2345
Echinococcus multilocularis hedgehog 0.0364 0.4333 0.4328
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1391 0.4462
Brugia malayi Latrophilin receptor protein 2 0.008 0.0814 0.2756
Brugia malayi hypothetical protein 0.0232 0.2691 0.9111
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0022 0.0014
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1391 0.4462
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2691 0.2685
Loa Loa (eye worm) hypothetical protein 0.008 0.0814 0.2128
Schistosoma mansoni hypothetical protein 0.008 0.0814 0.2601
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.1979 0.1027
Loa Loa (eye worm) TAR-binding protein 0.0127 0.1391 0.3635
Brugia malayi TAR-binding protein 0.0127 0.1391 0.4709
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2691 0.6205
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0153 0.0399
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.0814 0.1864
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.0814 0.0807
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.0814 0.2756
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.1022 0.1015
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0147 0.0383
Schistosoma mansoni hypothetical protein 0.0265 0.3108 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0022 0.0045
Echinococcus multilocularis peregrin 0.003 0.019 0.0182
Schistosoma mansoni intermediate filament proteins 0.0027 0.0153 0.0466
Onchocerca volvulus 0.0148 0.1657 0.877
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0409 0.1384
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.0814 0.2128
Schistosoma mansoni lamin 0.0027 0.0153 0.0466
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0022 0.0014
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.1391 0.4709
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.019 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0451 0.1179
Echinococcus granulosus intermediate filament protein 0.0027 0.0153 0.0334
Echinococcus granulosus geminin 0.0172 0.195 0.4491
Echinococcus granulosus lamin dm0 0.0027 0.0153 0.0334
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0382 0.1205

Activities

Activity type Activity value Assay description Source Reference
Mean relative potency (binding) = 0.2 Mean relative potency is the ratio of potencies of 'Ac-(Cha)RAMASL-NH2' and compound, to inhibit MHC class II DRB1*0401 ChEMBL. 10841792
Mean relative potency (binding) = 0.43 Mean relative potency is the ratio of potencies of 'Ac-(Cha)RAMASL-NH2' and compound, to inhibit MHC class II DRB1*0101 ChEMBL. 10841792

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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