Detailed information for compound 1746606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1462.78 | Formula: C67H119N19O17
  • H donors: 19 H acceptors: 17 LogP: -3.22 Rotable bonds: 51
    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@H](CC)C)C(=O)N)[C@H](CC)C)CCC(=O)O)CCCC)CC(C)C)NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C)NC(=O)C)CC(=O)N)CCCN=C(N)N
  • InChi: 1S/C67H119N19O17/c1-12-15-21-41(58(95)81-46(26-28-52(90)91)62(99)86-54(38(9)14-3)66(103)85-53(55(70)92)37(8)13-2)78-64(101)48(33-36(6)7)83-60(97)42(22-16-18-29-68)77-59(96)44(24-20-31-74-67(71)72)80-65(102)49(34-50(69)88)84-61(98)43-23-17-19-30-73-51(89)27-25-45(76-40(11)87)57(94)75-39(10)56(93)82-47(32-35(4)5)63(100)79-43/h35-39,41-49,53-54H,12-34,68H2,1-11H3,(H2,69,88)(H2,70,92)(H,73,89)(H,75,94)(H,76,87)(H,77,96)(H,78,101)(H,79,100)(H,80,102)(H,81,95)(H,82,93)(H,83,97)(H,84,98)(H,85,103)(H,86,99)(H,90,91)(H4,71,72,74)/t37-,38-,39-,41-,42-,43-,44?,45-,46-,47-,48-,49-,53-,54-/m0/s1
  • InChiKey: URLBJGSIMTWCCM-HDJMMPCTSA-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
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cathepsin L 0.0267 0.1337 0.1337
Trypanosoma cruzi cysteine peptidase, putative 0.0267 0.1337 0.1337
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0462 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Brugia malayi Cathepsin L-like precursor 0.0336 0.1961 0.1961
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0267 0.1337 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Entamoeba histolytica cysteine proteinase, putative 0.0336 0.1961 0.5946
Echinococcus multilocularis cathepsin L cysteine protease 0.0485 0.3298 0.3298
Plasmodium vivax vivapain-2 0.0485 0.3298 1
Giardia lamblia Cathepsin B precursor 0.0462 0.3093 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.0778 0.0778
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Brugia malayi Cathepsin L-like precursor 0.0336 0.1961 0.1961
Trypanosoma brucei cysteine peptidase C (CPC) 0.0462 0.3093 0.2038
Loa Loa (eye worm) hypothetical protein 0.0149 0.0281 0.0281
Schistosoma mansoni cathepsin F (C01 family) 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0149 0.0281 0.0281
Giardia lamblia Cathepsin B precursor 0.0462 0.3093 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0336 0.1961 0.1961
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0485 0.3298 1
Onchocerca volvulus 0.0485 0.3298 1
Giardia lamblia Cathepsin B precursor 0.0462 0.3093 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0485 0.3298 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0485 0.3298 0.3298
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0267 0.1337 0.1337
Entamoeba histolytica cysteine proteinase 2 0.0267 0.1337 0.4054
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.1077 0.8616 0.8616
Toxoplasma gondii cathepsin CPL 0.0485 0.3298 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1232 1 1
Echinococcus granulosus cysteine protease 0.0267 0.1337 0.1337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0336 0.1961 0.5946
Onchocerca volvulus 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0485 0.3298 0.3298
Leishmania major cathepsin L-like protease 0.0485 0.3298 0.0299
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0267 0.1337 0.1337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine proteinase, putative 0.0485 0.3298 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0462 0.3093 0.3093
Entamoeba histolytica cysteine proteinase, putative 0.0267 0.1337 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Toxoplasma gondii cathepsin B 0.0462 0.3093 0.9378
Loa Loa (eye worm) hypothetical protein 0.0149 0.0281 0.0281
Onchocerca volvulus 0.0485 0.3298 1
Trypanosoma cruzi cruzipain precursor, putative 0.0149 0.0281 0.0281
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298
Plasmodium vivax vivapain-2 0.0485 0.3298 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0485 0.3298 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Echinococcus granulosus cathepsin l1 0.0336 0.1961 0.1961
Leishmania major cysteine peptidase A (CPA) 0.0485 0.3298 0.0299
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Loa Loa (eye worm) hypothetical protein 0.0485 0.3298 0.3298
Plasmodium vivax unspecified product 0.0267 0.1337 0.4054
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0267 0.1337 0.1337
Loa Loa (eye worm) fibroinase 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0267 0.1337 0.4054
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1232 1 1
Leishmania major cathepsin L-like protease 0.0485 0.3298 0.0299
Brugia malayi cathepsin F-like cysteine proteinase 0.0149 0.0281 0.0281
Onchocerca volvulus 0.0485 0.3298 1
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298
Trypanosoma cruzi cysteine peptidase, putative 0.1226 0.9953 0.9953
Loa Loa (eye worm) hypothetical protein 0.0336 0.1961 0.1961
Entamoeba histolytica cysteine proteinase, putative 0.0267 0.1337 0.4054
Trypanosoma cruzi cysteine protease, putative 0.0267 0.1337 0.1337
Echinococcus granulosus cathepsin b 0.1232 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0485 0.3298 0.3298
Onchocerca volvulus Cathepsin F homolog 0.0485 0.3298 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1232 1 1
Echinococcus multilocularis cathepsin b 0.1232 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0336 0.1961 0.1961
Loa Loa (eye worm) hypothetical protein 0.0245 0.1147 0.1147
Leishmania major cathepsin L-like protease 0.1226 0.9953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0462 0.3093 0.9378
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Loa Loa (eye worm) ctsf protein 0.0485 0.3298 0.3298
Brugia malayi Papain family cysteine protease containing protein 0.0267 0.1337 0.1337
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0485 0.3298 0.3298
Entamoeba histolytica cysteine proteinase, putative 0.0267 0.1337 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.1147 0.1147
Onchocerca volvulus Cathepsin L homolog 0.0485 0.3298 1
Loa Loa (eye worm) cathepsin B 0.0462 0.3093 0.3093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0485 0.3298 1
Leishmania major cathepsin L-like protease 0.0485 0.3298 0.0299
Echinococcus granulosus cathepsin l1 0.0485 0.3298 0.3298
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Echinococcus multilocularis cathepsin b 0.1232 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0485 0.3298 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.0778 0.0778
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Onchocerca volvulus 0.0485 0.3298 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Leishmania major cathepsin L-like protease 0.1226 0.9953 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Trypanosoma cruzi cysteine proteinase, putative 0.0267 0.1337 0.1337
Onchocerca volvulus Cathepsin L homolog 0.0485 0.3298 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0281 0.0281
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298
Leishmania major cathepsin L-like protease 0.0485 0.3298 0.0299
Entamoeba histolytica cysteine proteinase, putative 0.0485 0.3298 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1232 1 1
Loa Loa (eye worm) cysteine protease 0.0485 0.3298 0.3298
Trypanosoma cruzi major cysteine proteinase, putative 0.0859 0.6655 0.6655
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Echinococcus granulosus cathepsin b 0.1232 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0267 0.1337 0.1337
Echinococcus multilocularis cysteine protease 0.0485 0.3298 0.3298
Entamoeba histolytica cysteine proteinase 1, putative 0.0267 0.1337 0.4054
Echinococcus multilocularis cathepsin L 0.0267 0.1337 0.1337
Plasmodium falciparum cysteine proteinase falcipain 1 0.0267 0.1337 0.4054
Onchocerca volvulus 0.0485 0.3298 1
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0485 0.3298 0.3298
Schistosoma mansoni cathepsin F (C01 family) 0.0485 0.3298 0.3298
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Brugia malayi cathepsin L-like precursor 0.0336 0.1961 0.1961
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1232 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1226 0.9953 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0485 0.3298 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0149 0.0281 0.0281
Onchocerca volvulus 0.0336 0.1961 0.5946
Plasmodium vivax vivapain-3 0.0267 0.1337 0.4054
Loa Loa (eye worm) hypothetical protein 0.1232 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0485 0.3298 0.3298
Loa Loa (eye worm) hypothetical protein 0.0336 0.1961 0.1961
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Echinococcus multilocularis cysteine protease 0.0485 0.3298 0.3298
Trypanosoma cruzi cysteine peptidase, putative 0.0149 0.0281 0.0281
Echinococcus granulosus cathepsin L cysteine protease 0.0267 0.1337 0.1337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Brugia malayi Cathepsin L-like precursor 0.0149 0.0281 0.0281
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0267 0.1337 0.1337
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0267 0.1337 0.4054
Plasmodium vivax unspecified product 0.0149 0.0281 0.0853
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Trypanosoma cruzi cysteine peptidase, putative 0.1226 0.9953 0.9953
Trypanosoma cruzi cysteine proteinase, putative 0.0267 0.1337 0.1337
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Entamoeba histolytica cysteine protease, putative 0.0267 0.1337 0.4054
Schistosoma mansoni cathepsin s 0.0149 0.0281 0.0281
Leishmania major cathepsin L-like protease 0.1226 0.9953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0336 0.1961 0.5946
Plasmodium vivax vivapain-1 0.0267 0.1337 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0485 0.3298 1
Trypanosoma cruzi cruzipain precursor, putative 0.1226 0.9953 0.9953
Trypanosoma cruzi cysteine peptidase, putative 0.1226 0.9953 0.9953
Leishmania major cathepsin L-like protease 0.0485 0.3298 0.0299
Loa Loa (eye worm) hypothetical protein 0.0336 0.1961 0.1961
Onchocerca volvulus 0.0485 0.3298 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0485 0.3298 0.3298
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0485 0.3298 1
Brugia malayi Cathepsin L-like precursor 0.0485 0.3298 0.3298

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 48.9 nM Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes. ChEMBL. 14971886

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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