Detailed information for compound 55582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.421 | Formula: C27H26Cl2N3O+
  • H donors: 1 H acceptors: 1 LogP: 6.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCCN(c1ccc(cc1)C(=O)c1ccc(cc1)Nc1cc[n+](c2c1cccc2)C)CCCl
  • InChi: 1S/C27H25Cl2N3O/c1-31-17-14-25(24-4-2-3-5-26(24)31)30-22-10-6-20(7-11-22)27(33)21-8-12-23(13-9-21)32(18-15-28)19-16-29/h2-14,17H,15-16,18-19H2,1H3/p+1
  • InChiKey: OJFVOBHNKOEXSB-UHFFFAOYSA-O  

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) hypothetical protein 0.0701 0.9782 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.2367 0.2176
Loa Loa (eye worm) hypothetical protein 0.0467 0.6327 0.6355
Echinococcus granulosus Desert hedgehog protein 0.0578 0.7972 0.7972
Onchocerca volvulus 0.0467 0.6327 1
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0388 0.5166 0.5129
Schistosoma mansoni hypothetical protein 0.0421 0.5655 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0396 0.5284 0.5284
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0396 0.5284 0.8352
Trypanosoma brucei C-8 sterol isomerase, putative 0.0388 0.5166 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0388 0.5166 1
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0467 0.6327 0.6355
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0388 0.5166 0.8164
Brugia malayi hypothetical protein 0.0467 0.6327 1
Schistosoma mansoni lozenge 0.0059 0.0304 0.0538
Echinococcus multilocularis Protein lozenge 0.0059 0.0304 0.0304
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0396 0.5284 0.9345
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0396 0.5284 0.5284
Loa Loa (eye worm) hypothetical protein 0.0157 0.1758 0.1534
Leishmania major C-8 sterol isomerase-like protein 0.0388 0.5166 1
Echinococcus multilocularis smoothened 0.0716 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0396 0.5284 0.5255
Loa Loa (eye worm) hypothetical protein 0.0157 0.1758 0.1534
Echinococcus multilocularis hedgehog 0.0578 0.7972 0.7972
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Brugia malayi Hint module family protein 0.0157 0.1758 0.2778
Brugia malayi Hint module family protein 0.0157 0.1758 0.2778

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.21 uM Inhibition of cell growth in culture against,wild type P388 murine leukemia ChEMBL. 2033580
IC50 (functional) = 1.21 uM Inhibition of cell growth in culture against,wild type P388 murine leukemia ChEMBL. 2033580
IC50 (functional) = 2.85 uM Inhibition of cell growth in culture against,Chinese hamster ovary derived cell line, AA8 ChEMBL. 2033580
IC50 (functional) = 3.8 uM Inhibition of cell growth in culture against,wild type P388 murine leukemia ChEMBL. 2033580
IC50 (functional) = 3.8 uM Inhibition of cell growth in culture against,wild type P388 murine leukemia ChEMBL. 2033580
IC50 (functional) = 6.9 uM Compound was evaluated for the inhibition of cell growth in culture against,Chinese hamster ovary derived cell line, AA8 ChEMBL. 2033580
Increase (functional) NA 0 % Evaluation in vivo against P338 cell line for percentage increase in lifespan of drug-treated tumor-bearing animals at 100 mg/kg dose.(ILS); NA=Compound inactive at nontoxic doses ChEMBL. 2033580
K obs (ADMET) = 0.26 Pseudo first-order rate constant of the compound was determined ChEMBL. 2033580
Log K (ADMET) = 6.61 M-1 Spectrophotometry of the compound was determined for binding to calf thymus DNA in 0.01 M HEPES buffer (pH 7.0) at 25 degree C ChEMBL. 2033580
Ratio (functional) = 3.6 Hypersensitivity factor value is IC50 of (AA8) to that of UV4 where UV4 is a mutant AA8 line lacking the ability to perform incision repair ChEMBL. 2033580
Ratio (functional) = 6.4 Hypersensitivity factor value is IC50 of (AA8) to that of UV4 where UV4 is a mutant AA8 line lacking the ability to perform incision repair ChEMBL. 2033580

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2033580

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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