Detailed information for compound 45771

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=C1[C@]32C[C@@H]3CN1C(=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/t11-,25+/m1/s1
  • InChiKey: GAPGTEABYQLRSA-NDHGSNPTSA-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
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
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0031 0 0.5
Entamoeba histolytica alpha/beta hydrolase domain protein, putative 0.0031 0 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1133 0.3368 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0043 0.0568
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
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
Plasmodium vivax hypothetical protein, conserved 0.0031 0 0.5
Trypanosoma brucei lipase domain protein, putative 0.1133 0.3368 1
Trichomonas vaginalis lipase containing protein, putative 0.1133 0.3368 1
Mycobacterium leprae Probable homoserine o-acetyltransferase MetA 0.0031 0 0.5
Echinococcus multilocularis serotonin receptor 0.0279 0.076 0.2257
Trypanosoma brucei lipase domain protein, putative 0.1133 0.3368 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0043 0.0128
Plasmodium vivax alpha/beta hydrolase, putative 0.0031 0 0.5
Mycobacterium leprae Probable exported protease 0.0031 0 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1133 0.3368 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0043 0.0128
Echinococcus multilocularis serotonin receptor 0.0279 0.076 0.2257
Schistosoma mansoni biogenic amine (5HT) receptor 0.0279 0.076 1
Mycobacterium tuberculosis Conserved protein 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
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.3273 0.9906 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.076 0.2257
Plasmodium falciparum acid cluster protein 33 homologue, putative 0.0031 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0279 0.076 0.2257
Loa Loa (eye worm) lipase 0.1133 0.3368 1
Toxoplasma gondii alpha/beta hydrolase, putative 0.0031 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.1133 0.3368 1
Leishmania major hypothetical protein, conserved 0.1133 0.3368 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0043 0.0128
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
Plasmodium vivax hypothetical protein, conserved 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 Possible haloalkane dehalogenase 0.0048 0.0052 0.0053
Entamoeba histolytica alpha/beta hydrolase fold protein, putative 0.0031 0 0.5
Giardia lamblia ENC6 protein 0.0031 0 0.5
Toxoplasma gondii homoserine O-acetyltransferase, putative 0.0031 0 0.5
Trichomonas vaginalis lipase containing protein, putative 0.1133 0.3368 1
Mycobacterium leprae POSSIBLE SECRETED PROTEASE 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.076 0.2257
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0043 0.0128
Plasmodium falciparum epoxide hydrolase 1 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

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.24 ng ml-1 In vitro concentration of the compound required to inhibit the growth of P338 murine leukemia cells by 50% ChEMBL. 10212131
IC50 (functional) = 0.24 ng ml-1 In vitro concentration of the compound required to inhibit the growth of P338 murine leukemia cells by 50% ChEMBL. 10212131
ILS (functional) = 94 % In vivo antitumor activity of the compound (0.125 mg/Kg) is the measure of increase in life span of mice bearing P388 murine leukemia cells ChEMBL. 10212131
ILS (functional) = 94 % In vivo antitumor activity of the compound (0.125 mg/Kg) is the measure of increase in life span of mice bearing P388 murine leukemia cells ChEMBL. 10212131
TGI (functional) = 92 % In vivo antitumor activity of the compound (0.5 mg/Kg) is the measure of tumor growth inhibition in mice bearing S180 murine sarcoma cells ChEMBL. 10212131
TGI (functional) = 92 % In vivo antitumor activity of the compound (0.5 mg/Kg) is the measure of tumor growth inhibition in mice bearing S180 murine sarcoma cells ChEMBL. 10212131

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 10212131

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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