Detailed information for compound 401296

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1411.63 | Formula: C78H98N4O20
  • H donors: 2 H acceptors: 6 LogP: 11.9 Rotable bonds: 43
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)NCCNC(=O)COc1cccc(c1)[C@H](OC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(c(c1)OC)OC)CC)CCc1ccc(c(c1)OC)OC)CCc1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1
  • InChiKey: GQLCLPLEEOUJQC-ZTQDTCGGSA-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 methionyl aminopeptidase 1 (M24 family) 0.0179 0.6191 0.8698
Schistosoma mansoni hypothetical protein 0.0202 0.7118 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Echinococcus multilocularis geminin 0.0202 0.7118 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2071 0.3345
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2071 0.3345
Chlamydia trachomatis methionine aminopeptidase 0.0179 0.6191 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0179 0.6191 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0771 0.5
Brugia malayi RNA binding protein 0.0076 0.2071 0.3345
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2071 0.291
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0771 0.1083
Toxoplasma gondii methionine aminopeptidase 0.0179 0.6191 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0771 0.1083
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0179 0.6191 0.8698
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Brugia malayi TAR-binding protein 0.0076 0.2071 0.3345
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0179 0.6191 0.8698
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0179 0.6191 0.5873
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0179 0.6191 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2071 0.3345
Loa Loa (eye worm) methionine aminopeptidase type I 0.0179 0.6191 1
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0179 0.6191 1
Brugia malayi beta-lactamase family protein 0.0043 0.0771 0.1245
Echinococcus granulosus geminin 0.0202 0.7118 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0771 0.1083
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0179 0.6191 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2071 0.291
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0179 0.6191 1
Onchocerca volvulus 0.0043 0.0771 1
Brugia malayi Methionine aminopeptidase protein type I 0.0179 0.6191 1
Toxoplasma gondii methionine aminopeptidase 0.0179 0.6191 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0179 0.6191 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0771 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0179 0.6191 1
Schistosoma mansoni hypothetical protein 0.0202 0.7118 1
Brugia malayi beta-lactamase family protein 0.0043 0.0771 0.1245
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0179 0.6191 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.2071 0.291
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0179 0.6191 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0179 0.6191 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0179 0.6191 0.5873
Loa Loa (eye worm) RNA binding protein 0.0076 0.2071 0.3345
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0179 0.6191 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0771 0.1245
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0771 0.5
Onchocerca volvulus 0.0043 0.0771 1
Trichomonas vaginalis esterase, putative 0.0043 0.0771 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0179 0.6191 1
Mycobacterium ulcerans methionine aminopeptidase 0.0179 0.6191 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2071 0.291
Loa Loa (eye worm) beta-lactamase 0.0043 0.0771 0.1245
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0179 0.6191 0.8698
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2071 0.291
Loa Loa (eye worm) hypothetical protein 0.0043 0.0771 0.1245
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0771 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0179 0.6191 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0771 0.1245
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0179 0.6191 0.8698
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0179 0.6191 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0771 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0771 0.1083
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2071 0.291
Onchocerca volvulus 0.0043 0.0771 1
Brugia malayi beta-lactamase 0.0043 0.0771 0.1245
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2071 0.291
Treponema pallidum methionine aminopeptidase (map) 0.0179 0.6191 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0179 0.6191 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) NI 0 nM Compound was induced transcription stably transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells; No induction ChEMBL. 12951089
EC50 (functional) = 2 nM Compound was induced transcription stably transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
EC50 (functional) = 2 nM Compound was induced transcription stably transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
EC50 (functional) = 3 nM Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
EC50 (functional) = 3 nM Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 68 % Compound was induced transcription stably transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 68 % Compound was induced transcription stably transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 79 % Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 79 % Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 115 % Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089
Expression (functional) = 115 % Compound was induced transcription in transiently transfected with constructs encoding separate DNA-binding domain and activation domain proteins in HT-1080 human fibrosarcoma cells ChEMBL. 12951089

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12951089

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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