Detailed information for compound 1627824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 740.881 | Formula: C42H50F2N6O4
  • H donors: 4 H acceptors: 4 LogP: 7.35 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N[C@H](/C(=C/1\CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCC/C/1=C(\[C@H](C(C)C)NC(=O)OC)/F)/F)C(C)C
  • InChi: 1S/C42H50F2N6O4/c1-23(2)37(49-41(51)53-5)35(43)29-9-7-11-31(29)39-45-21-33(47-39)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-22-46-40(48-34)32-12-8-10-30(32)36(44)38(24(3)4)50-42(52)54-6/h13-24,31-32,37-38H,7-12H2,1-6H3,(H,45,47)(H,46,48)(H,49,51)(H,50,52)/b35-29-,36-30-/t31-,32-,37+,38+/m1/s1
  • InChiKey: FKYOFGXMDPPHMZ-HZWGASCGSA-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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Schistosoma mansoni sodium/calcium exchanger 0.7404 1 1
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0187 0.0215 0.0202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.3435
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1306 0.1732 1
Plasmodium vivax cation/H+ antiporter, putative 0.0187 0.0215 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1306 0.1732 1
Plasmodium falciparum cation/H+ antiporter 0.0187 0.0215 1
Brugia malayi Sodium/calcium exchanger protein 0.2962 0.3977 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 0.0074 0.3435
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0035 0.0022
Trypanosoma cruzi cruzipain precursor, putative 0.0068 0.0053 1
Leishmania major cathepsin L-like protease 0.0068 0.0053 0.5
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0187 0.0215 0.0202
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.3435
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0187 0.0215 0.0202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.0053 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0187 0.0215 0.5
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0187 0.0215 0.0202
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0187 0.0215 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0074 0.3435
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.0035 0.1629
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0187 0.0215 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.0215 0.0142
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 0.0074 0.3435
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0035 0.0022
Loa Loa (eye worm) hypothetical protein 0.2962 0.3977 0.3932
Toxoplasma gondii manganese resistance 1 protein, putative 0.0187 0.0215 1
Loa Loa (eye worm) solute carrier family 8 0.7404 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 0.0074 0.3435
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 0.0074 0.0061
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0062 0.0045 0.5946
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.0053 1
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0187 0.0215 0.0509
Treponema pallidum hypothetical protein 0.0187 0.0215 1
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0187 0.0215 0.0142
Leishmania major cathepsin L-like protease 0.0068 0.0053 0.5
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0187 0.0215 0.0202
Echinococcus granulosus microtubule associated protein 2 0.0732 0.0954 0.0942
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0187 0.0215 0.0509
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 0.0074 0.0061
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 0.0074 0.0061
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0187 0.0215 0.0202
Loa Loa (eye worm) hypothetical protein 0.0187 0.0215 0.0142
Leishmania major cathepsin L-like protease 0.0068 0.0053 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0068 0.0053 1
Schistosoma mansoni hypothetical protein 0.0187 0.0215 0.0202
Loa Loa (eye worm) hypothetical protein 0.0187 0.0215 0.0142
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0187 0.0215 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0068 0.0053 0.5
Echinococcus multilocularis sodium calcium exchanger 0.7404 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0732 0.0954 0.0942
Schistosoma mansoni na/ca exchanger 0.0187 0.0215 0.0202
Echinococcus multilocularis microtubule associated protein 2 0.0732 0.0954 0.0942
Brugia malayi Probable ClpP-like protease 0.0083 0.0074 0.0153
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 0.0074 0.5

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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