Detailed information for compound 403402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1669.21 | Formula: C80H100ClF6N19O12
  • H donors: 17 H acceptors: 12 LogP: 6.3 Rotable bonds: 55
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H](C(=O)N[C@H](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)CCCCN=C(NCC(F)(F)F)NCC(F)(F)F)CC(C)C)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C
  • InChi: 1S/C80H100ClF6N19O12/c1-44(2)33-60(69(111)100-59(76(118)106-32-14-23-66(106)75(117)97-45(3)67(88)109)21-11-12-30-92-78(95-42-79(82,83)84)96-43-80(85,86)87)101-72(114)63(37-51-39-93-56-19-9-7-17-54(51)56)103-68(110)58(22-13-31-91-77(89)90)99-74(116)65(41-107)105-73(115)64(38-52-40-94-57-20-10-8-18-55(52)57)104-71(113)62(35-47-25-28-53(81)29-26-47)102-70(112)61(98-46(4)108)36-48-24-27-49-15-5-6-16-50(49)34-48/h5-10,15-20,24-29,34,39-40,44-45,58-66,93-94,107H,11-14,21-23,30-33,35-38,41-43H2,1-4H3,(H2,88,109)(H,97,117)(H,98,108)(H,99,116)(H,100,111)(H,101,114)(H,102,112)(H,103,110)(H,104,113)(H,105,115)(H4,89,90,91)(H2,92,95,96)/t45-,58+,59+,60+,61?,62-,63-,64-,65+,66+/m1/s1
  • InChiKey: NHMWVXAHGBYISK-OBPRNRPESA-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
Loa Loa (eye worm) TK/FAK protein kinase 0.1413 1 1
Echinococcus multilocularis FERM domain containing protein 5 0.0017 0.0036 0.0036
Brugia malayi neurofibromatosis homolog protein 1 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.003 0.0134 0.0134
Onchocerca volvulus 0.0031 0.0138 0.4422
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0334 0.5
Giardia lamblia Rrm3p helicase 0.0545 0.3804 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0138 0.0138
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Onchocerca volvulus 0.0017 0.0036 0.1142
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0334 0.0791
Onchocerca volvulus 0.0031 0.0138 0.4422
Brugia malayi Ferm domain 0.0017 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0334 0.0791
Onchocerca volvulus 0.0017 0.0036 0.1142
Echinococcus granulosus intermediate filament protein 0.0031 0.0138 0.0139
Schistosoma mansoni lamin 0.0031 0.0138 0.0139
Brugia malayi MyTH4 domain containing protein 0.0017 0.0036 0.0036
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0545 0.3804 1
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) moesin 0.0017 0.0036 0.0036
Echinococcus granulosus FERM domain containing protein 3 0.0017 0.0036 0.0036
Loa Loa (eye worm) neurofibromin 2 isoform 8 0.0017 0.0036 0.0036
Echinococcus granulosus H17g protein tegumental antigen 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus FERM and pleckstrin domain containing protein 0.0017 0.0036 0.0036
Brugia malayi hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0893 0.0893
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0334 0.0791
Entamoeba histolytica hypothetical protein, conserved 0.0545 0.3804 1
Echinococcus granulosus FERM domain containing protein 5 0.0017 0.0036 0.0036
Echinococcus granulosus survival motor neuron protein 1 0.0271 0.1849 0.1871
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0024 0.0024
Echinococcus multilocularis ezrin 0.0017 0.0036 0.0036
Echinococcus granulosus SPRY domain containing protein 0.0017 0.0036 0.0036
Echinococcus multilocularis talin 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0055 0.0311 0.0315
Brugia malayi MAP kinase sur-1 0.0058 0.0334 0.0334
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0334 0.0791
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0334 0.0338
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0545 0.3804 0.385
Echinococcus granulosus FERM domain containing protein 3 0.0017 0.0036 0.0036
Brugia malayi FERM domain 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0014 0.002 0.002
Brugia malayi GH28553p 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0545 0.3804 0.385
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0334 0.0338
Echinococcus granulosus lamin 0.0031 0.0138 0.0139
Loa Loa (eye worm) hypothetical protein 0.0271 0.1849 0.1849
Echinococcus multilocularis FERM central domain 0.0017 0.0036 0.0036
Echinococcus multilocularis myosin viia 0.0017 0.0036 0.0036
Schistosoma mansoni tyrosine kinase 0.1397 0.9882 1
Echinococcus multilocularis FERM domain containing protein 3 0.0017 0.0036 0.0036
Loa Loa (eye worm) MyTH4 domain-containing protein 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0334 0.0338
Onchocerca volvulus 0.0055 0.0311 1
Brugia malayi GRP1 binding protein 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus SPRY domain containing protein 0.0017 0.0036 0.0036
Echinococcus multilocularis protein tyrosine phosphatase, non receptor type 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Schistosoma mansoni Radixin 0.0017 0.0036 0.0036
Echinococcus multilocularis FERM domain containing protein 5 0.0017 0.0036 0.0036
Echinococcus multilocularis Pleckstrin y 0.0017 0.0036 0.0036
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0545 0.3804 1
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis talin 2 0.0017 0.0036 0.0036
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0017 0.0036 0.0036
Brugia malayi Unc-112 related protein. 0.0017 0.0036 0.0036
Echinococcus multilocularis 0.0017 0.0036 0.0036
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.0036 0.0036
Echinococcus multilocularis FERM domain containing protein 3 0.0017 0.0036 0.0036
Echinococcus multilocularis protein tyrosine kinase 0.1397 0.9882 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0545 0.3804 1
Echinococcus granulosus ezrin 0.0017 0.0036 0.0036
Echinococcus multilocularis musashi 0.0031 0.0138 0.0139
Echinococcus multilocularis H17g protein, tegumental antigen 0.0017 0.0036 0.0036
Echinococcus granulosus protein tyrosine kinase 0.1397 0.9882 1
Echinococcus granulosus FERM central domain 0.0017 0.0036 0.0036
Echinococcus granulosus myosin viia 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis lamin 0.0031 0.0138 0.0139
Schistosoma mansoni Band 4.1-like protein 0.0017 0.0036 0.0036
Echinococcus granulosus lamin dm0 0.0031 0.0138 0.0139
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.1849 0.1871
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0311 0.0311
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0035 0.0035
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.0036 0.0036
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0545 0.3804 1
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0334 0.0338
Brugia malayi hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis Ezrin radixin moesin ERM 0.0017 0.0036 0.0036
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0545 0.3804 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0024 0.0024
Echinococcus multilocularis radixin 0.0017 0.0036 0.0036
Echinococcus granulosus FERM domain containing protein 5 0.0017 0.0036 0.0036
Echinococcus granulosus protein 4.1 0.0017 0.0036 0.0036
Onchocerca volvulus Putative 4.1 G protein 0.0017 0.0036 0.1142
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0334 0.0791
Onchocerca volvulus 0.0017 0.0036 0.1142
Brugia malayi hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis SPRY domain containing protein 0.0017 0.0036 0.0036
Brugia malayi MH2 domain containing protein 0.0137 0.0893 0.0893
Brugia malayi Moesin/ezrin/radixin homolog 1 0.0017 0.0036 0.0036
Onchocerca volvulus 4.1 G protein, putative homolog 0.0017 0.0036 0.1142
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0545 0.3804 1
Echinococcus granulosus protein tyrosine phosphatase non receptor type 0.0017 0.0036 0.0036
Schistosoma mansoni talin 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis FERM and pleckstrin domain containing protein 0.0017 0.0036 0.0036
Echinococcus multilocularis FERM central domain 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus merlin:moesin:ezrin:radixin 0.0017 0.0036 0.0036
Brugia malayi Ferm domain 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0031 0.0138 0.0138
Onchocerca volvulus 0.0017 0.0036 0.1142
Echinococcus granulosus unc 112 protein 0.0017 0.0036 0.0036
Echinococcus granulosus Pleckstrin y 0.0017 0.0036 0.0036
Echinococcus granulosus Ezrin radixin moesin ERM 0.0017 0.0036 0.0036
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0035 0.0035
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0334 0.0791
Onchocerca volvulus 0.0017 0.0036 0.1142
Brugia malayi intermediate filament protein 0.0031 0.0138 0.0138
Brugia malayi hypothetical protein 0.0271 0.1849 0.1849
Echinococcus granulosus talin 0.0017 0.0036 0.0036
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Brugia malayi protein-tyrosine-phosphatase 0.0017 0.0036 0.0036
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0334 0.0338
Loa Loa (eye worm) hypothetical protein 0.0014 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0017 0.0036 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0545 0.3804 1
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0545 0.3804 1
Echinococcus multilocularis lamin dm0 0.0031 0.0138 0.0139
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Echinococcus multilocularis merlin:moesin:ezrin:radixin 0.0017 0.0036 0.0036
Schistosoma mansoni talin 2 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0545 0.3804 0.385
Brugia malayi Ferm domain (protein4.1-ezrin-radixin-moesin) family protein 4-like 0.0017 0.0036 0.0036
Echinococcus multilocularis SPRY domain containing protein 0.0017 0.0036 0.0036
Schistosoma mansoni lamin 0.0031 0.0138 0.0139
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0017 0.0036 0.0036
Echinococcus granulosus radixin 0.0017 0.0036 0.0036
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0138 0.0138
Echinococcus granulosus SPRY domain containing protein 0.0017 0.0036 0.0036
Schistosoma mansoni intermediate filament proteins 0.0031 0.0138 0.0139
Echinococcus granulosus talin 2 0.0017 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0334 0.0791
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0545 0.3804 1
Schistosoma mansoni merlin/moesin/ezrin/radixin 0.0017 0.0036 0.0036
Echinococcus multilocularis unc 112 protein 0.0017 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0334 0.0791
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0017 0.0036 0.0036
Brugia malayi Talin 1 0.0017 0.0036 0.0036
Schistosoma mansoni survival motor neuron protein 0.0055 0.0311 0.0315
Echinococcus granulosus FERM central domain 0.0017 0.0036 0.0036
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0893 0.0893
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.56 ug ml-1 Evaluated for the release of histamine in rats (based on 10 animals per dose group) ChEMBL. 1279174
ED50 (functional) > 2 ug Evaluated for the anti-ovulatory activity (rats were injected subcutaneously at noon on proestrus) ChEMBL. 1279174

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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