Detailed information for compound 503109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.443 | Formula: C21H26N2O2
  • H donors: 1 H acceptors: 1 LogP: 2.94 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@H]1C[C@@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4
  • InChi: 1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21-/m1/s1
  • InChiKey: IYLRRIUNGGQRTN-DDVIMMDMSA-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 CHE-14 protein 0.0042 0.0239 0.0756
Brugia malayi Carboxylesterase family protein 0.0273 0.3077 0.9737
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0201 0.0654
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.1056 0.334
Schistosoma mansoni hypothetical protein 0.0057 0.0426 0.1384
Schistosoma mansoni hypothetical protein 0.0034 0.0146 0.0475
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0239 0.0516
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0046 0.0292 0.0947
Brugia malayi Carboxylesterase family protein 0.0046 0.0292 0.0922
Loa Loa (eye worm) hypothetical protein 0.0058 0.0444 0.1404
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0239 0.0239
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0635 0.2008
Echinococcus multilocularis neuroligin 0.0046 0.0292 0.0292
Echinococcus multilocularis carboxylesterase 5A 0.0273 0.3077 0.3077
Onchocerca volvulus 0.0058 0.0444 1
Echinococcus granulosus survival motor neuron protein 1 0.0279 0.316 0.682
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0046 0.0292 0.0351
Echinococcus multilocularis GPCR, family 2 0.0034 0.0146 0.0146
Echinococcus multilocularis expressed conserved protein 0.0091 0.085 0.085
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0046 0.0292 0.0947
Loa Loa (eye worm) hypothetical protein 0.0042 0.0239 0.0756
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0922 0.5
Schistosoma mansoni hypothetical protein 0.004 0.022 0.0716
Brugia malayi Carboxylesterase family protein 0.0046 0.0292 0.0922
Echinococcus granulosus para nitrobenzyl esterase 0.0046 0.0292 0.0629
Onchocerca volvulus 0.0046 0.0292 0.6572
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Schistosoma mansoni hypothetical protein 0.004 0.022 0.0716
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0146 0.0146
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0146 0.0462
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0046 0.0292 0.0629
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0239 0.0516
Brugia malayi beta-lactamase 0.0039 0.0201 0.0637
Mycobacterium ulcerans carboxylesterase, LipT 0.0046 0.0292 1
Brugia malayi Carboxylesterase family protein 0.0046 0.0292 0.0922
Onchocerca volvulus 0.0057 0.0426 0.9599
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Echinococcus granulosus GPCR family 2 0.0034 0.0146 0.0315
Schistosoma mansoni hypothetical protein 0.0034 0.0146 0.0475
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0239 0.4169
Echinococcus granulosus acetylcholinesterase 0.0273 0.3077 0.6641
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0273 0.3077 0.9737
Echinococcus granulosus neuroligin 0.0046 0.0292 0.0629
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0046 0.0292 0.0351
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0046 0.0292 1
Schistosoma mansoni thyroid hormone receptor 0.0171 0.1829 0.5943
Loa Loa (eye worm) hypothetical protein 0.0273 0.3077 0.9737
Echinococcus multilocularis tumor protein p63 0.0399 0.4634 0.4634
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Schistosoma mansoni BC026374 protein (S09 family) 0.0046 0.0292 0.0947
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.0426 0.1347
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0091 0.5
Schistosoma mansoni thyroid hormone receptor 0.0171 0.1829 0.5943
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0046 0.0292 0.0947
Mycobacterium leprae Probable lipase LipE 0.0039 0.0201 0.5
Leishmania major hypothetical protein, conserved 0.0039 0.0201 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0273 0.3077 0.9737
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0146 0.0315
Loa Loa (eye worm) hypothetical protein 0.0097 0.0922 0.2919
Trichomonas vaginalis spcc417.12 protein, putative 0.0046 0.0292 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Onchocerca volvulus 0.0046 0.0292 0.6572
Echinococcus multilocularis acetylcholinesterase 0.0273 0.3077 0.3077
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0149 0.1554 0.1554
Schistosoma mansoni hypothetical protein 0.0149 0.1554 0.505
Echinococcus multilocularis protein dispatched 1 0.0048 0.0312 0.0312
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0444 0.1441
Onchocerca volvulus 0.0039 0.0201 0.4538
Brugia malayi beta-lactamase family protein 0.0039 0.0201 0.0637
Onchocerca volvulus 0.0039 0.0201 0.4538
Loa Loa (eye worm) hypothetical protein 0.003 0.0091 0.0289
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0146 0.0462
Schistosoma mansoni hypothetical protein 0.0034 0.0146 0.0475
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0146 0.0315
Onchocerca volvulus 0.0046 0.0292 0.6572
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0046 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Echinococcus granulosus BC026374 protein S09 family 0.0046 0.0292 0.0629
Echinococcus multilocularis protein patched 0.0042 0.0239 0.0239
Echinococcus multilocularis Niemann Pick C1 protein 0.0139 0.1436 0.1436
Onchocerca volvulus 0.0039 0.0201 0.4538
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0922 0.1991
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0201 0.5
Schistosoma mansoni survival motor neuron protein 0.0057 0.0426 0.1384
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0201 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0201 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0146 0.0462
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0201 0.0637
Echinococcus granulosus tumor protein p63 0.0399 0.4634 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Brugia malayi beta-lactamase family protein 0.0039 0.0201 0.0637
Brugia malayi Carboxylesterase family protein 0.0273 0.3077 0.9737
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0922 0.2919
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0201 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0201 0.0637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.1056 0.334
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0201 0.0434
Echinococcus granulosus expressed conserved protein 0.0091 0.085 0.1834
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.2767 1
Schistosoma mansoni patched 1 0.0042 0.0239 0.0776
Schistosoma mansoni neuroligin 3 (S09 family) 0.0046 0.0292 0.0947
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0201 0.0201
Brugia malayi hypothetical protein 0.003 0.0091 0.0289
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.1056 0.334
Echinococcus multilocularis thyroid hormone receptor alpha 0.0171 0.1829 0.1829
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0149 0.1554 0.3354
Schistosoma mansoni hypothetical protein 0.004 0.022 0.0716
Echinococcus multilocularis BC026374 protein (S09 family) 0.0046 0.0292 0.0292
Echinococcus granulosus Niemann Pick C1 protein 0.0139 0.1436 0.3099
Echinococcus multilocularis acetylcholinesterase 0.0273 0.3077 0.3077
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0091 0.5
Echinococcus granulosus carboxylesterase 5A 0.0273 0.3077 0.6641
Loa Loa (eye worm) hypothetical protein 0.0046 0.0292 0.0922
Brugia malayi hypothetical protein 0.0279 0.316 1
Brugia malayi hypothetical protein 0.0046 0.0292 0.0922
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0146 0.0462
Loa Loa (eye worm) hypothetical protein 0.0051 0.0355 0.1122
Onchocerca volvulus 0.0046 0.0292 0.6572
Loa Loa (eye worm) hypothetical protein 0.0074 0.0635 0.2008
Echinococcus granulosus acetylcholinesterase 0.0273 0.3077 0.6641
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0239 0.0756
Schistosoma mansoni hypothetical protein 0.004 0.022 0.0716
Onchocerca volvulus 0.0046 0.0292 0.6572
Loa Loa (eye worm) carboxylesterase 0.0046 0.0292 0.0922
Mycobacterium tuberculosis Carboxylesterase LipT 0.0046 0.0292 0.0351
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Loa Loa (eye worm) hypothetical protein 0.0279 0.316 1
Echinococcus multilocularis survival motor neuron protein 1 0.0279 0.316 0.316
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0922 0.0922
Loa Loa (eye worm) carboxylesterase 0.0273 0.3077 0.9737
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0273 0.3077 1
Schistosoma mansoni hypothetical protein 0.0074 0.0635 0.2062
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.0941 0.3058
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0201 0.0654
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0201 1
Schistosoma mansoni acetylcholinesterase 0.0046 0.0292 0.0947
Loa Loa (eye worm) carboxylesterase 0.0046 0.0292 0.0922
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Schistosoma mansoni gliotactin 0.0046 0.0292 0.0947
Echinococcus multilocularis para nitrobenzyl esterase 0.0046 0.0292 0.0292
Brugia malayi Carboxylesterase family protein 0.0046 0.0292 0.0922
Loa Loa (eye worm) hypothetical protein 0.0108 0.1056 0.334
Loa Loa (eye worm) beta-lactamase 0.0039 0.0201 0.0637
Loa Loa (eye worm) hypothetical protein 0.0039 0.0201 0.0637
Toxoplasma gondii ABC1 family protein 0.0039 0.0201 1
Schistosoma mansoni hypothetical protein 0.0034 0.0146 0.0475

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 ug ml-1 Cytotoxicity against vincristine-resistant human KB/VJ300 cells in presence of 0.121 uM vincristine ChEMBL. 17939738
IC50 (functional) > 25 ug ml-1 Cytotoxicity against vincristine-resistant human KB cells ChEMBL. 17939738
IC50 (functional) > 25 ug ml-1 Cytotoxicity against vincristine-resistant human KB/VJ300 cells ChEMBL. 17939738
IC50 (functional) > 25 ug ml-1 Cytotoxicity against vincristine-resistant human KB cells ChEMBL. 17939738

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

1 literature reference was collected for this gene.

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