Detailed information for compound 992253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.367 | Formula: C17H22N2O5
  • H donors: 2 H acceptors: 4 LogP: 0.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C
  • InChi: 1S/C17H22N2O5/c1-12(20)19-15(10-13-6-4-3-5-7-13)17(23)18-11-14(21)8-9-16(22)24-2/h3-7,15H,8-11H2,1-2H3,(H,18,23)(H,19,20)/t15-/m0/s1
  • InChiKey: IXOLCUMPPMPAOI-HNNXBMFYSA-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
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0037 0.0287 0.0331
Schistosoma mansoni hypothetical protein 0.0041 0.0454 1
Trypanosoma cruzi fatty acid desaturase, putative 0.023 0.8673 0.8673
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.003 0 0.5
Onchocerca volvulus 0.0065 0.1489 0.1489
Loa Loa (eye worm) hypothetical protein 0.0037 0.0287 0.0331
Onchocerca volvulus 0.0065 0.1489 0.1489
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0454 0.5
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0065 0.1489 0.1717
Entamoeba histolytica hypothetical protein 0.0041 0.0454 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.003 0 0.5
Onchocerca volvulus 0.0037 0.0287 0.0287
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.003 0 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.023 0.8673 1
Entamoeba histolytica hypothetical protein 0.0041 0.0454 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.1489 0.1717
Mycobacterium ulcerans electron transfer protein FdxB 0.003 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0454 0.5
Mycobacterium ulcerans hypothetical protein 0.003 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0454 1
Onchocerca volvulus 0.0065 0.1489 0.1489
Brugia malayi acyl-CoA desaturase 0.023 0.8673 1
Onchocerca volvulus 0.0065 0.1489 0.1489
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.003 0 0.5
Onchocerca volvulus 0.0065 0.1489 0.1489
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0454 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0287 0.0331
Mycobacterium tuberculosis Probable conserved membrane protein 0.003 0 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0065 0.1489 0.1717
Trypanosoma cruzi fatty acid desaturase, putative 0.026 1 1
Plasmodium falciparum stearoyl-CoA desaturase 0.023 0.8673 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.026 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.023 0.8673 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.003 0 0.5
Onchocerca volvulus 0.026 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0287 0.0331
Brugia malayi hypothetical protein 0.0041 0.0454 0.0524
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.003 0 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0065 0.1489 0.1717
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0454 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0287 0.0331
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0037 0.0287 0.0331
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0065 0.1489 0.1717
Onchocerca volvulus 0.0065 0.1489 0.1489
Mycobacterium ulcerans hypothetical protein 0.003 0 0.5
Onchocerca volvulus 0.0037 0.0287 0.0287
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0037 0.0287 0.0331
Leishmania major fatty-acid desaturase, putative 0.026 1 1
Onchocerca volvulus 0.026 1 1
Brugia malayi hypothetical protein 0.0037 0.0287 0.0331
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0037 0.0287 0.0331
Onchocerca volvulus 0.0065 0.1489 0.1489
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0037 0.0287 0.0331
Brugia malayi hypothetical protein 0.0037 0.0287 0.0331
Trypanosoma cruzi fatty acid desaturase, putative 0.023 0.8673 0.8673
Onchocerca volvulus 0.0065 0.1489 0.1489
Loa Loa (eye worm) hypothetical protein 0.0037 0.0287 0.0331

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3 % Phototoxicity against mouse PAM212 cells assessed as cell viability at 0.1 mM after 4 hrs irradiated with 2.5 J/cm2 blue light by MTT assay relative to control ChEMBL. 19492812
Drug uptake (ADMET) = 4.42 ng Drug uptake in human A549 cells assessed as PpIX production per mg of protein at 0.1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 294.52 ng Drug uptake in mouse PAM212 cells assessed as PpIX production per mg of protein at 1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 312.67 ng Drug uptake in mouse PAM212 cells assessed as PpIX production per mg of protein at 0.1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 594.28 ng Drug uptake in human Caco-2 cells assessed as PpIX production per mg of protein at 1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 0.38 ug Drug uptake in human A549 cells assessed as intracellular 5-aminolaevulinic acid level per mg of protein at 0.1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 2.9 ug Drug uptake in mouse PAM212 cells assessed as intracellular 5-aminolaevulinic acid level per mg of protein at 0.1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 11.87 ug Drug uptake in human Caco-2 cells assessed as intracellular 5-aminolaevulinic acid level per mg of protein at 1 mM after 4 hrs ChEMBL. 19492812
Drug uptake (ADMET) = 13.72 ug Drug uptake in mouse PAM212 cells assessed as intracellular 5-aminolaevulinic acid level per mg of protein at 1 mM after 4 hrs ChEMBL. 19492812

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.
 
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

No literature references available for this target.

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