Detailed information for compound 408303

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2153.52 | Formula: C104H145N21O25S2
  • H donors: 20 H acceptors: 19 LogP: -0.8 Rotable bonds: 71
    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)CCCCN)CCCCN)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(CSC1CC(=O)N(C1=O)CCC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@@H]1C(=CC2C([C@]1(O)[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@@]3(CO[C@@H]3C[C@@H]([C@]1(C(=O)[C@@H]2OC(=O)C)C)O)OC(=O)C)(C)C)C)N)CCCN=C(N)N)CCCN=C(N)N)CCSC
  • InChi: 1S/C104H145N21O25S2/c1-57-49-66-82(146-58(2)126)85(132)102(6)76(128)53-77-103(56-145-77,150-59(3)127)84(102)87(149-97(142)62-31-15-10-16-32-62)104(144,101(66,4)5)86(57)148-98(143)83(81(60-27-11-8-12-28-60)124-89(134)61-29-13-9-14-30-61)147-80(131)40-47-125-79(130)52-75(96(125)141)152-55-64(108)51-78(129)117-69(38-25-45-114-99(110)111)90(135)120-72(39-26-46-115-100(112)113)92(137)122-73(41-48-151-7)94(139)119-71(37-21-24-44-107)93(138)123-74(50-63-54-116-67-34-18-17-33-65(63)67)95(140)121-70(36-20-23-43-106)91(136)118-68(88(109)133)35-19-22-42-105/h8-18,27-34,49,54,64,66,68-77,81-84,86-87,116,128,144H,19-26,35-48,50-53,55-56,105-108H2,1-7H3,(H2,109,133)(H,117,129)(H,118,136)(H,119,139)(H,120,135)(H,121,140)(H,122,137)(H,123,138)(H,124,134)(H4,110,111,114)(H4,112,113,115)/t64?,66?,68-,69-,70-,71-,72-,73-,74-,75?,76-,77+,81-,82+,83+,84-,86+,87-,102+,103-,104+/m0/s1
  • InChiKey: GVTSMEVGCLKXIZ-OTIVZNJFSA-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
Echinococcus granulosus eukaryotic initiation factor 4A 0.0124 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0124 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0124 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0124 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0124 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0124 0.5 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0124 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0124 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0124 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0124 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0124 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0124 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0124 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0124 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0124 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0124 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0124 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0124 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.0124 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0124 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0124 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0124 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 0.015 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.015 uM Antiproliferative activity against human A549 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.015 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) < 0.015 uM Antiproliferative activity against human A549 cell line by MTT assay after 72 hrs ChEMBL. 16513344
IC50 (functional) = 0.043 uM Antiproliferative activity against human A549 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.043 uM Antiproliferative activity against human A549 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.325 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 1 hr ChEMBL. 16513344
IC50 (functional) = 0.325 uM Antiproliferative activity against human MCF7 cell line by MTT assay after 1 hr ChEMBL. 16513344
Solubility > 10 mg/ml Aqueous solubility of the compound ChEMBL. 16513344
T1/2 (ADMET) > 8 hr Half life of the compound in tissue culture medium ChEMBL. 16513344

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16513344

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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