Detailed information for compound 1895542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3476.97 | Formula: C160H255N39O47
  • H donors: 47 H acceptors: 46 LogP: -14.09 Rotable bonds: 148
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)CCCCN)CCCCN)Cc1ccc(cc1)O)C)CC(=O)N)CCCCN)[C@H](CC)C)[C@H](CC)C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)C)Cc1ccccc1)CCOC)CO)CCC(=O)O)CCCCN)CO)CCC(=O)N)CC(C)C)CC(C)C)Cc1ccccc1
  • InChi: 1S/C160H255N39O47/c1-19-85(9)127(155(239)183-104(46-31-36-67-165)139(223)187-113(76-120(168)208)144(228)173-88(12)133(217)184-111(74-96-50-54-98(206)55-51-96)147(231)178-101(43-28-33-64-162)137(221)176-100(42-27-32-63-161)136(220)170-78-122(210)175-108(160(244)245)58-61-125(214)215)194-156(240)128(86(10)20-2)193-134(218)89(13)174-145(229)114(77-121(169)209)186-138(222)102(44-29-34-65-163)179-148(232)112(73-93-38-23-21-24-39-93)185-146(230)109(70-82(3)4)189-157(241)130(91(15)203)196-154(238)126(84(7)8)192-149(233)110(71-83(5)6)188-152(236)117-47-37-68-199(117)159(243)131(92(16)204)197-142(226)105(56-59-119(167)207)180-150(234)115(80-200)190-140(224)103(45-30-35-66-164)177-141(225)106(57-60-124(212)213)181-151(235)116(81-201)191-158(242)129(90(14)202)195-143(227)107(62-69-246-18)182-153(237)118(75-94-40-25-22-26-41-94)198(17)123(211)79-171-132(216)87(11)172-135(219)99(166)72-95-48-52-97(205)53-49-95/h21-26,38-41,48-55,82-92,99-118,126-131,200-206H,19-20,27-37,42-47,56-81,161-166H2,1-18H3,(H2,167,207)(H2,168,208)(H2,169,209)(H,170,220)(H,171,216)(H,172,219)(H,173,228)(H,174,229)(H,175,210)(H,176,221)(H,177,225)(H,178,231)(H,179,232)(H,180,234)(H,181,235)(H,182,237)(H,183,239)(H,184,217)(H,185,230)(H,186,222)(H,187,223)(H,188,236)(H,189,241)(H,190,224)(H,191,242)(H,192,233)(H,193,218)(H,194,240)(H,195,227)(H,196,238)(H,197,226)(H,212,213)(H,214,215)(H,244,245)/t85-,86-,87+,88-,89-,90+,91+,92+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-,131-/m0/s1
  • InChiKey: DDWJRAJFVWXJCI-UVNOFZHHSA-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 cathepsin B-like peptidase (C01 family) 0.0322 0.5031 1
Toxoplasma gondii cathepsin CPL 0.0153 0.1472 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0124 0.0863 0.0863
Onchocerca volvulus 0.0153 0.1472 1
Leishmania major cathepsin L-like protease 0.0153 0.1472 0.0666
Echinococcus granulosus cathepsin l cysteine peptidase 0.0153 0.1472 0.2925
Onchocerca volvulus 0.0153 0.1472 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0322 0.5031 1
Onchocerca volvulus Cathepsin F homolog 0.0153 0.1472 1
Leishmania major cathepsin L-like protease 0.0558 1 1
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Schistosoma mansoni cathepsin F (C01 family) 0.0153 0.1472 0.2925
Loa Loa (eye worm) cysteine protease 0.0153 0.1472 0.2199
Giardia lamblia Cathepsin B precursor 0.0124 0.0863 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0153 0.1472 0.1472
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Giardia lamblia Cathepsin B precursor 0.0124 0.0863 0.5
Onchocerca volvulus Cathepsin L homolog 0.0153 0.1472 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0153 0.1472 0.2925
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Leishmania major cathepsin L-like protease 0.0153 0.1472 0.0666
Onchocerca volvulus 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trypanosoma cruzi major cysteine proteinase, putative 0.044 0.7525 0.7525
Brugia malayi Cathepsin L-like precursor 0.0105 0.0468 0.0931
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trypanosoma cruzi cysteine peptidase, putative 0.0558 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0558 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0153 0.1472 0.2925
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0322 0.5031 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Onchocerca volvulus 0.0153 0.1472 1
Echinococcus multilocularis cysteine protease 0.0153 0.1472 0.2925
Brugia malayi Cathepsin L-like precursor 0.0105 0.0468 0.0931
Echinococcus granulosus cathepsin b 0.0322 0.5031 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Echinococcus granulosus cathepsin l1 0.0153 0.1472 0.2925
Echinococcus granulosus cathepsin l1 0.0105 0.0468 0.0931
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1472 0.2199
Schistosoma mansoni cathepsin F (C01 family) 0.0105 0.0468 0.0931
Echinococcus multilocularis cathepsin b 0.0322 0.5031 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Echinococcus multilocularis cysteine protease 0.0153 0.1472 0.2925
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0153 0.1472 1
Trypanosoma cruzi cysteine peptidase, putative 0.0558 1 1
Echinococcus multilocularis cathepsin b 0.0322 0.5031 1
Leishmania major cathepsin L-like protease 0.0558 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Loa Loa (eye worm) ctsf protein 0.0153 0.1472 0.2199
Onchocerca volvulus 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0153 0.1472 1
Leishmania major cathepsin L-like protease 0.0153 0.1472 0.0666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Giardia lamblia Cathepsin B precursor 0.0124 0.0863 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0558 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0153 0.1472 0.2199
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0153 0.1472 1
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0153 0.1472 0.2925
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0153 0.1472 0.2925
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Loa Loa (eye worm) cathepsin B 0.0124 0.0863 0.0865
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Entamoeba histolytica cysteine protease, putative 0.0153 0.1472 1
Leishmania major cysteine peptidase A (CPA) 0.0153 0.1472 0.0666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0105 0.0468 0.3182
Brugia malayi cathepsin B-like cysteine proteinase 0.0322 0.5031 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0105 0.0468 0.0931
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Onchocerca volvulus Cathepsin L homolog 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0124 0.0863 0.1715
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.051 0.8997 0.8997
Loa Loa (eye worm) hypothetical protein 0.0322 0.5031 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Loa Loa (eye worm) fibroinase 0.0153 0.1472 0.2199
Plasmodium vivax vivapain-2 0.0153 0.1472 1
Onchocerca volvulus 0.0153 0.1472 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0153 0.1472 0.2925
Trypanosoma brucei cysteine peptidase C (CPC) 0.0124 0.0863 0.0863
Schistosoma mansoni cathepsin F (C01 family) 0.0153 0.1472 0.2925
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0153 0.1472 0.2199
Entamoeba histolytica cysteine proteinase, putative 0.0153 0.1472 1
Entamoeba histolytica cysteine proteinase, putative 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0124 0.0863 0.5865
Onchocerca volvulus 0.0153 0.1472 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Leishmania major cathepsin L-like protease 0.0153 0.1472 0.0666
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0105 0.0468 0.3182
Brugia malayi Papain family cysteine protease containing protein 0.0153 0.1472 0.2925
Plasmodium falciparum cysteine proteinase falcipain 3 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0153 0.1472 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0322 0.5031 0.5031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0105 0.0468 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0322 0.5031 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0153 0.1472 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0153 0.1472 1
Brugia malayi Cathepsin L-like precursor 0.0153 0.1472 0.2925
Leishmania major cathepsin L-like protease 0.0153 0.1472 0.0666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0558 1 1
Brugia malayi cathepsin L-like precursor 0.0105 0.0468 0.0931
Plasmodium vivax vivapain-2 0.0153 0.1472 1
Echinococcus granulosus cathepsin b 0.0322 0.5031 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 143 % Displacement of [3H]naloxone from opioid receptor in rat brain after 30 mins relative to natural sheep beta-endorphin ChEMBL. 214559
Activity (binding) = 250 % Modulation of opioid receptor in rat vas deferens assessed as inhibition of electrically evoked contractions relative to natural sheep beta-endorphin ChEMBL. 214559
ID50 (binding) = 7 nM Displacement of [3H]naloxone from opioid receptor in rat brain after 30 mins ChEMBL. 214559
ID50 (binding) = 52 nM Modulation of opioid receptor in rat vas deferens assessed as inhibition of electrically evoked contractions ChEMBL. 214559

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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