Detailed information for compound 407583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1458.1 | Formula: C73H97ClN16O14
  • H donors: 14 H acceptors: 15 LogP: 3.25 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H](C(=O)NC(N(C(=O)N)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C73H97ClN16O14/c1-41(2)33-55(64(95)82-54(18-11-12-31-78-42(3)4)72(103)90-32-14-19-61(90)70(101)79-43(5)62(75)94)83-67(98)58(36-47-23-28-53(29-24-47)80-44(6)92)86-71(102)63(89(8)73(76)104)88-69(100)60(40-91)87-68(99)59(38-49-15-13-30-77-39-49)85-66(97)57(35-46-21-26-52(74)27-22-46)84-65(96)56(81-45(7)93)37-48-20-25-50-16-9-10-17-51(50)34-48/h9-10,13,15-17,20-30,34,39,41-43,54-61,63,78,91H,11-12,14,18-19,31-33,35-38,40H2,1-8H3,(H2,75,94)(H2,76,104)(H,79,101)(H,80,92)(H,81,93)(H,82,95)(H,83,98)(H,84,96)(H,85,97)(H,86,102)(H,87,99)(H,88,100)/t43-,54+,55+,56-,57-,58-,59-,60+,61+,63?/m1/s1
  • InChiKey: UHIDTJBPJZWHKF-HHQQEBFZSA-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
Brugia malayi Cathepsin L-like cysteine proteinase 0.0063 0.015 0.015
Echinococcus multilocularis isocitrate dehydrogenase 0.0293 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Brugia malayi cathepsin L-like precursor 0.0063 0.015 0.015
Trypanosoma cruzi cysteine peptidase, putative 0.0098 0.165 0.165
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0293 1 0.5
Onchocerca volvulus 0.0098 0.165 1
Onchocerca volvulus 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Brugia malayi Isocitrate dehydrogenase 0.0293 1 1
Echinococcus granulosus cathepsin l1 0.0098 0.165 0.165
Echinococcus granulosus cathepsin l1 0.0063 0.015 0.015
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Brugia malayi cathepsin B-like cysteine proteinase 0.0183 0.5269 0.5269
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0098 0.165 0.1523
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Plasmodium vivax vivapain-2 0.0098 0.165 0.165
Brugia malayi Cathepsin L-like precursor 0.0063 0.015 0.015
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0073 0.0593 0.0593
Echinococcus multilocularis cathepsin b 0.0183 0.5269 0.5269
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0073 0.0593 0.3596
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0293 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0293 1 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0073 0.0593 0.0593
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Brugia malayi Cathepsin L-like precursor 0.0063 0.015 0.015
Loa Loa (eye worm) isocitrate dehydrogenase 0.0293 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0098 0.165 0.165
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0293 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0098 0.165 1
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0063 0.015 0.0909
Onchocerca volvulus 0.0098 0.165 1
Giardia lamblia Cathepsin B precursor 0.0073 0.0593 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0293 1 1
Loa Loa (eye worm) ctsf protein 0.0098 0.165 0.1523
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Loa Loa (eye worm) fibroinase 0.0098 0.165 0.1523
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0063 0.015 0.0909
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0293 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0293 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0098 0.165 0.165
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0098 0.165 0.165
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Toxoplasma gondii isocitrate dehydrogenase 0.0293 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0183 0.5269 0.5269
Brugia malayi Papain family cysteine protease containing protein 0.0098 0.165 0.165
Echinococcus multilocularis cysteine protease 0.0098 0.165 0.165
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0098 0.165 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0098 0.165 0.1523
Plasmodium vivax vivapain-2 0.0098 0.165 0.165
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0098 0.165 0.165
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.015 0.015
Trypanosoma cruzi cruzipain precursor, putative 0.0098 0.165 0.165
Trypanosoma cruzi cysteine peptidase, putative 0.0098 0.165 0.165
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0183 0.5269 0.5269
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0183 0.5269 0.5269
Onchocerca volvulus Cathepsin L homolog 0.0098 0.165 1
Toxoplasma gondii cathepsin CPL 0.0098 0.165 0.1123
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Entamoeba histolytica cysteine proteinase, putative 0.0098 0.165 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0293 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0293 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0293 1 1
Loa Loa (eye worm) cathepsin B 0.0073 0.0593 0.045
Plasmodium falciparum cysteine proteinase falcipain 3 0.0098 0.165 0.165
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Echinococcus multilocularis cathepsin L cysteine protease 0.0098 0.165 0.165
Schistosoma mansoni cathepsin F (C01 family) 0.0063 0.015 0.015
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0098 0.165 0.165
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0073 0.0593 0.0593
Giardia lamblia Cathepsin B precursor 0.0073 0.0593 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0098 0.165 1
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Entamoeba histolytica cysteine protease, putative 0.0098 0.165 1
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Leishmania major cysteine peptidase A (CPA) 0.0098 0.165 0.1123
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0098 0.165 1
Echinococcus multilocularis cysteine protease 0.0098 0.165 0.165
Loa Loa (eye worm) hypothetical protein 0.0098 0.165 0.1523
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0098 0.165 0.165
Onchocerca volvulus 0.0098 0.165 1
Onchocerca volvulus 0.0098 0.165 1
Schistosoma mansoni cathepsin F (C01 family) 0.0098 0.165 0.165
Onchocerca volvulus 0.0098 0.165 1
Trypanosoma cruzi cysteine peptidase, putative 0.0098 0.165 0.165
Onchocerca volvulus Cathepsin L homolog 0.0098 0.165 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0293 1 1
Giardia lamblia Cathepsin B precursor 0.0073 0.0593 0.5
Onchocerca volvulus 0.0098 0.165 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0293 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0098 0.165 0.165
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0183 0.5269 0.5269
Entamoeba histolytica cysteine proteinase, putative 0.0063 0.015 0.0909
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0183 0.5269 0.5269
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0293 1 1
Echinococcus granulosus cathepsin b 0.0183 0.5269 0.5269
Loa Loa (eye worm) cysteine protease 0.0098 0.165 0.1523
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Onchocerca volvulus Cathepsin F homolog 0.0098 0.165 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Leishmania major cathepsin L-like protease 0.0098 0.165 0.1123
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Schistosoma mansoni cathepsin F (C01 family) 0.0098 0.165 0.165
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0293 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0293 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0098 0.165 1
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Echinococcus granulosus cathepsin l cysteine peptidase 0.0098 0.165 0.165
Echinococcus multilocularis cathepsin b 0.0183 0.5269 0.5269
Loa Loa (eye worm) hypothetical protein 0.0183 0.5269 0.5197
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0098 0.165 0.165
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Brugia malayi Cathepsin L-like precursor 0.0098 0.165 0.165
Echinococcus granulosus cathepsin b 0.0183 0.5269 0.5269

Activities

Activity type Activity value Assay description Source Reference
NI (functional) 0 Compound was tested for inhibition of Leutenizing hormone release at 24 hours (very short duration) in castrated male rat assay; NI means no inhibition at 24 hr ChEMBL. 11462984

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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