Detailed information for compound 1098183

Basic information

Technical information
  • TDR Targets ID: 1098183
  • Name: 1-(2-butan-2-ylphenoxy)-3-(cyclopentylamino)p ropan-2-ol hydrochloride
  • MW: 327.889 | Formula: C18H30ClNO2
  • H donors: 2 H acceptors: 1 LogP: 4.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1OCC(CNC1CCCC1)O)C.Cl
  • InChi: 1S/C18H29NO2.ClH/c1-3-14(2)17-10-6-7-11-18(17)21-13-16(20)12-19-15-8-4-5-9-15;/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3;1H
  • InChiKey: DCIMKNBJYUOFNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(cyclopentylamino)-3-(2-sec-butylphenoxy)propan-2-ol hydrochloride

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
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.459648 0.476078 0.475794
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0328462 0.00386031 0.00331904
Brugia malayi mbt repeat family protein 0.552297 0.578586 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.534962 0.559406 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.552297 0.578586 1
Loa Loa (eye worm) mbt repeat family protein 0.319672 0.321207 0.554741
Plasmodium falciparum JmjC domain-containing protein, putative 0.0293572 0 0.5
Schistosoma mansoni phd finger protein 0.0445112 0.0167666 0.0162323
Schistosoma mansoni myelin transcription factor 1 myt1 0.125875 0.106788 0.106303
Loa Loa (eye worm) hypothetical protein 0.0335379 0.00462558 0.00706264
Loa Loa (eye worm) hypothetical protein 0.329492 0.332072 0.573537
Echinococcus granulosus SAM and MBT domain containing protein 0.459648 0.476078 0.850897
Brugia malayi mbt repeat family protein 0.319672 0.321207 0.554741
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.422795 0.435304 0.777938
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0347174 0.0059306 0.00964015
Echinococcus granulosus chromobox protein 2 0.191569 0.179472 0.320166
Loa Loa (eye worm) hypothetical protein 0.0347174 0.0059306 0.00932029
Schistosoma mansoni jumonji/arid domain-containing protein 0.0978698 0.075803 0.0753008
Echinococcus multilocularis polycomb protein SCMH1 0.297013 0.296137 0.52892
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0347174 0.0059306 0.00964015
Echinococcus granulosus endonuclease exonuclease phosphatase 0.534962 0.559406 1
Echinococcus granulosus lysine specific demethylase 5A 0.0978698 0.075803 0.134666
Loa Loa (eye worm) hypothetical protein 0.552297 0.578586 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0780274 0.0538492 0.0953832
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0328462 0.00386031 0.00573875
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.120393 0.100723 0.179256
Brugia malayi jmjC domain containing protein 0.142847 0.125566 0.216286
Echinococcus multilocularis chromobox protein 2 0.191569 0.179472 0.320166
Schistosoma mansoni twik family of potassium channels-related 0.0347174 0.0059306 0.00539045
Schistosoma mansoni chromobox protein 0.191569 0.179472 0.179026
Echinococcus granulosus histone acetyltransferase myst3 0.0445112 0.0167666 0.0290295
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.125875 0.106788 0.183802
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.125875 0.106788 0.19011
Schistosoma mansoni hypothetical protein 0.933182 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0978698 0.075803 0.0753008
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.125875 0.106788 0.19011
Loa Loa (eye worm) hypothetical protein 0.0347174 0.0059306 0.00932029
Schistosoma mansoni sex comb on midleg homolog 0.297013 0.296137 0.295755
Toxoplasma gondii PLU-1 family protein 0.0449769 0.0172818 1
Schistosoma mansoni sex comb on midleg homolog 0.297013 0.296137 0.295755
Plasmodium vivax JmjC domain containing protein 0.0293572 0 0.5
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.422795 0.435304 0.777938
Echinococcus granulosus histone acetyltransferase MYST2 0.125875 0.106788 0.19011
Echinococcus multilocularis histone acetyltransferase myst3 0.0445112 0.0167666 0.0290295
Loa Loa (eye worm) hypothetical protein 0.329492 0.332072 0.573537
Loa Loa (eye worm) MBCTL1 0.125875 0.106788 0.183802
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0328462 0.00386031 0.00573875
Echinococcus multilocularis histone acetyltransferase MYST2 0.125875 0.106788 0.19011
Echinococcus granulosus polycomb protein SCMH1 0.297013 0.296137 0.52892
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0328462 0.00386031 0.00593569
Loa Loa (eye worm) jmjC domain-containing protein 0.142847 0.125566 0.216286
Echinococcus multilocularis SAM and MBT domain containing protein 0.459648 0.476078 0.850897
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0328462 0.00386031 0.00593569
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0347174 0.0059306 0.00932029
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.120393 0.100723 0.179256
Loa Loa (eye worm) hypothetical protein 0.125875 0.106788 0.183802
Schistosoma mansoni hypothetical protein 0.422795 0.435304 0.434997

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.9587 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) 1.7273 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20485428

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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