Detailed information for compound 1177156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.469 | Formula: C19H32N2O3
  • H donors: 2 H acceptors: 1 LogP: 1.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCNC[C@@H]1C(=O)O[C@H]2[C@H]1CC/C(=C\CC[C@@]1([C@H]2O1)C)/C
  • InChi: 1S/C19H32N2O3/c1-13-6-5-9-19(2)17(24-19)16-14(8-7-13)15(18(22)23-16)12-21-11-4-3-10-20/h6,14-17,21H,3-5,7-12,20H2,1-2H3/b13-6-/t14-,15-,16-,17-,19+/m0/s1
  • InChiKey: ZMDVEVDXHVWYSY-RVWSHRBGSA-N  

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 bromodomain adjacent to zinc finger domain 0.0061 0.0495 0.0343
Echinococcus multilocularis geminin 0.0184 0.2188 0.2064
Loa Loa (eye worm) hypothetical protein 0.004 0.0191 0.0109
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0418 0.0265
Loa Loa (eye worm) hypothetical protein 0.0042 0.0225 0.0216
Loa Loa (eye worm) hypothetical protein 0.0132 0.1467 0.4182
Loa Loa (eye worm) hypothetical protein 0.0264 0.3289 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0495 0.0343
Brugia malayi mbt repeat family protein 0.0049 0.0324 0.2208
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0418 0.0265
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0157 0.1072
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0418 0.0265
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0194 0.2318 0.2196
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0418 0.0265
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0324 0.0169
Onchocerca volvulus Huntingtin homolog 0.0132 0.1467 1
Schistosoma mansoni sex comb on midleg homolog 0.0049 0.0324 0.0169
Loa Loa (eye worm) hypothetical protein 0.0132 0.1467 0.4182
Echinococcus granulosus polycomb protein SCMH1 0.0049 0.0324 0.017
Loa Loa (eye worm) hypothetical protein 0.0264 0.3289 1
Loa Loa (eye worm) MBCTL1 0.0056 0.0418 0.0832
Loa Loa (eye worm) hypothetical protein 0.0073 0.0651 0.1577
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0194 0.2318 0.2196
Loa Loa (eye worm) hypothetical protein 0.0049 0.0324 0.0532
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0394 0.0756
Onchocerca volvulus Huntingtin homolog 0.0132 0.1467 1
Brugia malayi mbt repeat family protein 0.0049 0.0324 0.2208
Schistosoma mansoni hypothetical protein 0.0299 0.3768 0.3668
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0394 0.2685
Loa Loa (eye worm) mbt repeat family protein 0.0049 0.0324 0.0532
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0394 0.2685
Schistosoma mansoni bromodomain containing protein 0.0065 0.0545 0.0394
Brugia malayi Bromodomain containing protein 0.0039 0.019 0.1297
Echinococcus multilocularis neuropeptide s receptor 0.0503 0.6584 0.653
Echinococcus multilocularis SAM and MBT domain containing protein 0.0049 0.0324 0.017
Brugia malayi hypothetical protein 0.0132 0.1467 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0049 0.0324 0.017
Echinococcus multilocularis polycomb protein SCMH1 0.0049 0.0324 0.017
Brugia malayi Bromodomain containing protein 0.0077 0.0712 0.4854
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0418 0.2848
Echinococcus granulosus neuropeptide receptor A26 0.0503 0.6584 0.653
Loa Loa (eye worm) hypothetical protein 0.0054 0.0394 0.0756
Loa Loa (eye worm) hypothetical protein 0.0056 0.0418 0.0832
Echinococcus granulosus neuropeptide s receptor 0.0503 0.6584 0.653
Toxoplasma gondii hypothetical protein 0.0264 0.3289 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0264 0.3289 1
Echinococcus multilocularis neuropeptide receptor A26 0.0503 0.6584 0.653
Schistosoma mansoni hypothetical protein 0.0184 0.2188 0.2064
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0418 0.0265
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0049 0.0324 0.0169
Loa Loa (eye worm) hypothetical protein 0.0264 0.3289 1
Schistosoma mansoni hypothetical protein 0.0184 0.2188 0.2064
Echinococcus granulosus geminin 0.0184 0.2188 0.2064
Loa Loa (eye worm) hypothetical protein 0.0044 0.0252 0.0303

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 17.4 uM Growth inhibition of human CCRF-CEM cells ChEMBL. 18590961
GI50 (functional) = 18.6 uM Growth inhibition of human K562 cells ChEMBL. 18590961
GI50 (functional) = 19.5 uM Growth inhibition of human MOLT4 cells ChEMBL. 18590961
LC50 (functional) > 100 uM Cytotoxicity against human MOLT4 cells assessed as cell death ChEMBL. 18590961
LC50 (functional) > 100 uM Cytotoxicity against human K562 cells assessed as cell death ChEMBL. 18590961
LC50 (functional) > 100 uM Cytotoxicity against human CCRF-CEM cells assessed as cell death ChEMBL. 18590961
TGI (functional) = 46.4 uM Growth inhibition of human K562 cells ChEMBL. 18590961
TGI (functional) = 46.6 uM Growth inhibition of human MOLT4 cells ChEMBL. 18590961
TGI (functional) = 51.7 uM Growth inhibition of human CCRF-CEM cells ChEMBL. 18590961

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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