Detailed information for compound 64675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.464 | Formula: C26H22F3N3O7
  • H donors: 2 H acceptors: 3 LogP: 3.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1c2c([nH]c1C(F)(F)F)C(=O)C=C1C32CC3CN1C(=O)c1cc2c([nH]1)c(OC)c(c(c2)OC)OC
  • InChi: 1S/C26H22F3N3O7/c1-36-14-6-10-5-12(30-18(10)21(38-3)20(14)37-2)23(34)32-9-11-8-25(11)15(32)7-13(33)19-17(25)16(24(35)39-4)22(31-19)26(27,28)29/h5-7,11,30-31H,8-9H2,1-4H3
  • InChiKey: GAPGTEABYQLRSA-UHFFFAOYSA-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
Plasmodium falciparum acid cluster protein 33 homologue, putative 0.0031 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0043 0.0568
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.3273 0.9906 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.076 0.2257
Mycobacterium tuberculosis Conserved protein 0.0048 0.0052 0.0053
Schistosoma mansoni biogenic amine (5HT) receptor 0.0279 0.076 1
Echinococcus multilocularis serotonin receptor 0.0279 0.076 0.2257
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0043 0.0128
Mycobacterium leprae Probable exported protease 0.0031 0 0.5
Plasmodium vivax alpha/beta hydrolase, putative 0.0031 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0043 0.0128
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1133 0.3368 1
Trypanosoma brucei lipase domain protein, putative 0.1133 0.3368 1
Echinococcus multilocularis serotonin receptor 0.0279 0.076 0.2257
Trichomonas vaginalis lipase containing protein, putative 0.1133 0.3368 1
Mycobacterium leprae Probable homoserine o-acetyltransferase MetA 0.0031 0 0.5
Trypanosoma brucei lipase domain protein, putative 0.1133 0.3368 1
Plasmodium vivax hypothetical protein, conserved 0.0031 0 0.5
Mycobacterium leprae POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE) 0.0031 0 0.5
Brugia malayi Lipase family protein 0.1133 0.3368 1
Trypanosoma cruzi hypothetical protein, conserved 0.1133 0.3368 1
Mycobacterium tuberculosis Probable haloalkane dehalogenase 0.0048 0.0052 0.0053
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0043 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0043 0.0568
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1133 0.3368 1
Entamoeba histolytica alpha/beta hydrolase domain protein, putative 0.0031 0 0.5
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0031 0 0.5
Onchocerca volvulus 0.1133 0.3368 1
Mycobacterium leprae Probable exported protease 0.0031 0 0.5
Entamoeba histolytica hypothetical protein 0.0031 0 0.5
Plasmodium falciparum alpha/beta hydrolase, putative 0.0031 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0048 0.0052 0.0053
Plasmodium falciparum epoxide hydrolase 1 0.0031 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0043 0.0128
Loa Loa (eye worm) hypothetical protein 0.0279 0.076 0.2257
Trichomonas vaginalis lipase containing protein, putative 0.1133 0.3368 1
Mycobacterium leprae POSSIBLE SECRETED PROTEASE 0.0031 0 0.5
Toxoplasma gondii homoserine O-acetyltransferase, putative 0.0031 0 0.5
Giardia lamblia ENC6 protein 0.0031 0 0.5
Entamoeba histolytica alpha/beta hydrolase fold protein, putative 0.0031 0 0.5
Mycobacterium tuberculosis Possible haloalkane dehalogenase 0.0048 0.0052 0.0053
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0043 0.0568
Plasmodium vivax hypothetical protein, conserved 0.0031 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0043 0.0128
Plasmodium vivax hypothetical protein, conserved 0.0031 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0043 0.0128
Leishmania major hypothetical protein, conserved 0.1133 0.3368 1
Trypanosoma cruzi hypothetical protein, conserved 0.1133 0.3368 1
Toxoplasma gondii alpha/beta hydrolase, putative 0.0031 0 0.5
Loa Loa (eye worm) lipase 0.1133 0.3368 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0279 0.076 0.2257

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.24 ng ml-1 Concentration of the compound required to inhibit p388 murine leukemia cells by 50% ChEMBL. No reference
IC50 (functional) = 0.24 ng ml-1 Concentration of the compound required to inhibit p388 murine leukemia cells by 50% ChEMBL. No reference
ILS (functional) = 94 % Percent increase in life span of p388 murine leukemia cells(inoclated i.p. on day 0) as compared to that of untreated group at 0.125 mg/kg i.p. compound dose on day 1 ChEMBL. No reference
ILS (functional) = 94 % Percent increase in life span of p388 murine leukemia cells(inoclated i.p. on day 0) as compared to that of untreated group at 0.125 mg/kg i.p. compound dose on day 1 ChEMBL. No reference
TGI (functional) = 92 % Percent tumor growth (TGI) inhibition against S180 murine Sarcoma cells( inoculated s.c. into male ICR mice on day 0), as compared to that of untreated group at 0.5 mg/kg i.v. compound dose on day 1 ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23

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

No literature references available for this target.

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