Detailed information for compound 330920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.37 | Formula: C20H19NO2
  • H donors: 1 H acceptors: 2 LogP: 2.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]([C@@H]1N(C)C(=O)C[C@@H]1c1ccccc1)C#Cc1ccccc1
  • InChi: 1S/C20H19NO2/c1-21-19(23)14-17(16-10-6-3-7-11-16)20(21)18(22)13-12-15-8-4-2-5-9-15/h2-11,17-18,20,22H,14H2,1H3/t17-,18+,20-/m1/s1
  • InChiKey: WZSIJQVGGWKVBP-WSTZPKSXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Dehydrogenase:reductase SDR family hydroxysteroid (17-beta) dehydrogenase 2 387 aa 359 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0097 0.1344 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0097 0.1344 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Plasmodium falciparum ABC transporter B family member 5, putative 0.0022 0 0.5
Plasmodium vivax ABC transporter B family member 4, putative 0.0022 0 0.5
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0022 0 0.5
Trypanosoma brucei p-glycoprotein 0.0097 0.1344 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0097 0.1344 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0022 0 0.5
Plasmodium falciparum ABC transporter B family member 4, putative 0.0022 0 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0097 0.1344 1
Plasmodium vivax ABC transporter B family member 5, putative 0.0022 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0097 0.1344 1
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0022 0 0.5
Plasmodium vivax ABC transporter B family member 3, putative 0.0022 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0022 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0022 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0097 0.1344 1
Brugia malayi multidrug resistance related protein 1 0.0097 0.1344 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0074 0.0937 0.6976
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0022 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0097 0.1344 1
Trichomonas vaginalis taga, putative 0.0022 0 0.5
Echinococcus granulosus multidrug resistance associated protein 4 0.0074 0.0937 0.6976
Giardia lamblia MRP-like ABC transporter 0.0097 0.1344 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Leishmania major p-glycoprotein e 0.0097 0.1344 1
Plasmodium falciparum multidrug resistance-associated protein 2 0.0022 0 0.5
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0022 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0022 0 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0097 0.1344 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0097 0.1344 0.1344
Entamoeba histolytica ATP-binding cassette protein, putative 0.0097 0.1344 1
Entamoeba histolytica multidrug resistance protein, putative 0.0097 0.1344 1
Trichomonas vaginalis ABC transporter, putative 0.0022 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0097 0.1344 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0575 1 1
Plasmodium vivax multidrug resistance-associated protein 2, putative 0.0022 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0097 0.1344 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0022 0 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Leishmania major pentamidine resistance protein 1 0.0097 0.1344 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1344 0.1344
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.0022 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0022 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0097 0.1344 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0097 0.1344 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0097 0.1344 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0022 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Trypanosoma cruzi hypothetical protein 0.0074 0.0937 0.6976
Entamoeba histolytica ABC transporter, putative 0.0097 0.1344 1
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0022 0 0.5
Plasmodium falciparum ABC transporter B family member 3, putative 0.0022 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0022 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Plasmodium falciparum multidrug resistance protein 2 0.0022 0 0.5
Giardia lamblia ABC transporter, putative 0.0097 0.1344 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0097 0.1344 1
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0022 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0097 0.1344 1
Trichomonas vaginalis abcb9, putative 0.0022 0 0.5
Plasmodium vivax ABC transporter B family member 6, putative 0.0022 0 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0097 0.1344 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0097 0.1344 0.1344
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0 0.5
Trichomonas vaginalis abcb9, putative 0.0022 0 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0097 0.1344 1
Echinococcus multilocularis multidrug resistance associated protein 7 0.0097 0.1344 1
Plasmodium falciparum ABC transporter B family member 6, putative 0.0022 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0097 0.1344 1
Loa Loa (eye worm) multidrug resistance-associated protein 0.0075 0.0952 0.0952
Plasmodium falciparum multidrug resistance protein 1 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0575 1 1
Trypanosoma brucei multidrug resistance protein E 0.0097 0.1344 1
Entamoeba histolytica hypothetical protein 0.0097 0.1344 1
Plasmodium falciparum multidrug resistance-associated protein 1 0.0022 0 0.5
Plasmodium vivax multidrug resistance protein 2, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.1329 0.1329
Plasmodium vivax ABC transporter B family member 7, putative 0.0022 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0022 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0097 0.1344 1
Plasmodium falciparum ABC transporter B family member 7, putative 0.0022 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0 0.5
Trichomonas vaginalis abcb9, putative 0.0022 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0097 0.1344 1
Loa Loa (eye worm) hypothetical protein 0.0575 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0022 0 0.5
Toxoplasma gondii hypothetical protein 0.0575 1 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0097 0.1344 1
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0022 0 0.5
Leishmania major ABC-thiol transporter 0.0097 0.1344 1
Trichomonas vaginalis ABC transporter, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1344 0.1344
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.0097 0.1344 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 uM Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II) ChEMBL. 15890515
IC50 (binding) = 0.43 uM Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II) ChEMBL. 15890515

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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