Detailed information for compound 1592179

Basic information

Technical information
  • TDR Targets ID: 1592179
  • Name: (2E)-2-[2-(3-bromophenyl)propylidene]-5-(dime thylaminomethyl)cyclopentan-1-one hydrochlori de
  • MW: 372.728 | Formula: C17H23BrClNO
  • H donors: 0 H acceptors: 1 LogP: 4.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC1CC/C(=C\C(c2cccc(c2)Br)C)/C1=O)C.Cl
  • InChi: 1S/C17H22BrNO.ClH/c1-12(13-5-4-6-16(18)10-13)9-14-7-8-15(17(14)20)11-19(2)3;/h4-6,9-10,12,15H,7-8,11H2,1-3H3;1H/b14-9+;
  • InChiKey: QQQULCYJFLOBTO-KYIGKLDSSA-N  

Network

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Synonyms

  • (2E)-2-[2-(3-bromophenyl)propylidene]-5-(dimethylaminomethyl)-1-cyclopentanone 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
Echinococcus multilocularis ATP binding cassette sub family B 0.0034 0.061 0.0608
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0034 0.0622 0.0912
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0231 0.0229
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.6805 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0231 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0059 0.0257
Schistosoma mansoni ran 0.0022 0.0231 0.0229
Echinococcus granulosus GPCR family 2 0.0017 0.0059 0.0057
Schistosoma mansoni hypothetical protein 0.0017 0.0059 0.0057
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.6805 1
Echinococcus multilocularis multidrug resistance protein 1 0.0034 0.0622 0.062
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0059 0.0059
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0622 0.0711
Schistosoma mansoni hypothetical protein 0.0037 0.0699 0.0698
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0367 0.0537
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0622 0.062
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0622 0.0711
Schistosoma mansoni ap endonuclease 0.002 0.0149 0.0147
Trichomonas vaginalis abcb9, putative 0.0034 0.0622 0.0711
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.6805 1
Leishmania major GTP-binding protein, putative 0.0022 0.0231 0.3695
Schistosoma mansoni hypothetical protein 0.0017 0.0059 0.0057
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.049 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0367 0.0367
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0149 0.0216
Trichomonas vaginalis taga, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) hypothetical protein 0.0034 0.0622 0.0622
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0231 0.6279
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0622 0.062
Entamoeba histolytica P-glycoprotein-2 0.0034 0.0622 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0015 0.0002 0.0002
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0149 0.0147
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0622 0.062
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0367 1
Entamoeba histolytica P-glyco protein 6, putative 0.0034 0.0622 1
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0622 0.062
Schistosoma mansoni lamin 0.0028 0.0427 0.0425
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0034 0.0622 0.0912
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.049 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0427 0.1854
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0622 0.062
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0231 0.0337
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0059 0.0057
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0699 0.3038
Echinococcus granulosus importin subunit beta 1 0.003 0.049 0.0489
Loa Loa (eye worm) hypothetical protein 0.0034 0.061 0.061
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0149 0.0149
Echinococcus multilocularis importin subunit beta 1 0.003 0.049 0.0489
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0231 0.1003
Echinococcus multilocularis lamin dm0 0.0028 0.0427 0.0425
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0622 0.062
Loa Loa (eye worm) retinol dehydrogenase 12 0.0015 0.0002 0.0002
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0305 0.8296
Schistosoma mansoni hypothetical protein 0.0177 0.5283 0.5283
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.6805 1
Entamoeba histolytica hypothetical protein 0.0024 0.0305 0.4882
Plasmodium vivax multidrug resistance protein 1, putative 0.0034 0.0622 0.0912
Trichomonas vaginalis ran, putative 0.0022 0.0231 0.0124
Echinococcus multilocularis lamin 0.0028 0.0427 0.0425
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0622 0.062
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0285 0.0206
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0034 0.0622 0.0711
Schistosoma mansoni intermediate filament proteins 0.0028 0.0427 0.0425
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0367 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0149 0.2368
Echinococcus granulosus lamin 0.0028 0.0427 0.0425
Schistosoma mansoni multidrug resistance protein 0.0034 0.0622 0.062
Entamoeba histolytica P-glycoprotein-1 0.0034 0.0622 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.0059 0.0057
Brugia malayi multidrug resistance protein 3 0.0034 0.0622 0.2701
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.049 0.0718
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1251 0.5434
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0149 0.4024
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0034 0.061 0.0608
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0034 0.0622 0.0912
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0034 0.0622 0.0912
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.0285 0.0284
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0149 0.0216
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0059 0.0057
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0149 0.3005
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0231 0.0231
Schistosoma mansoni hypothetical protein 0.0177 0.5283 0.5283
Brugia malayi intermediate filament protein 0.0028 0.0427 0.1854
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0149 0.2368
Onchocerca volvulus 0.0028 0.0427 0.6853
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0622 0.062
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0622 0.0711
Leishmania major hypothetical protein, conserved 0.0026 0.0367 0.5885
Entamoeba histolytica P-glycoprotein-2, putative 0.0034 0.0622 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.6805 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0034 0.0622 0.0622
Plasmodium falciparum importin beta, putative 0.003 0.049 0.0718
Entamoeba histolytica Ran family GTPase 0.0022 0.0231 0.3695
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0367 0.0537
Entamoeba histolytica P-glycoprotein 5, putative 0.0034 0.0622 1
Plasmodium falciparum multidrug resistance protein 1 0.0034 0.0622 0.0912
Brugia malayi hypothetical protein 0.0017 0.0062 0.027
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0231 0.0337
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1251 0.5434
Loa Loa (eye worm) oxidoreductase 0.0015 0.0002 0.0002
Echinococcus multilocularis musashi 0.0028 0.0427 0.0425
Echinococcus multilocularis multidrug resistance protein 1 0.0034 0.0622 0.062
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0427 0.0427
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) hypothetical protein 0.0028 0.041 0.041
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0622 0.062
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0622 0.0711
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0059 0.0257
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0367 0.0537
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0231 0.0337
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0034 0.0622 1
Entamoeba histolytica P-glycoprotein-5 0.0034 0.0622 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.6805 1
Brugia malayi RNA, U transporter 1 0.0086 0.2303 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0059 0.0057
Leishmania major p-glycoprotein 0.0034 0.0622 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.6805 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0149 0.0147
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0427 0.0427
Toxoplasma gondii exonuclease III APE 0.002 0.0149 0.0216
Echinococcus granulosus geminin 0.0177 0.5283 0.5283
Entamoeba histolytica P-glycoprotein-2 0.0034 0.0622 1
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0622 0.0711
Onchocerca volvulus 0.0028 0.0427 0.6853
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0622 0.062
Schistosoma mansoni lamin 0.0028 0.0427 0.0425
Schistosoma mansoni hypothetical protein 0.0017 0.0059 0.0057
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0231 0.0229
Leishmania major importin beta-1 subunit, putative 0.0024 0.0305 0.4882
Loa Loa (eye worm) multidrug resistance protein 3 0.0034 0.0622 0.0622
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0149 0.4024
Schistosoma mansoni smdr2 0.0034 0.0622 0.062
Onchocerca volvulus 0.0034 0.0622 1
Schistosoma mansoni hypothetical protein 0.0017 0.0059 0.0057
Schistosoma mansoni multidrug resistance protein 0.0034 0.0622 0.062
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Schistosoma mansoni ran 0.0022 0.0231 0.0229
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0622 0.0711
Echinococcus granulosus intermediate filament protein 0.0028 0.0427 0.0425
Schistosoma mansoni hypothetical protein 0.0321 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0149 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0367 0.7469
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0305 0.0234
Echinococcus granulosus lamin dm0 0.0028 0.0427 0.0425
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0002 0.0008
Brugia malayi ABC transporter family protein 0.0034 0.0622 0.2701
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0622 0.0711
Schistosoma mansoni multidrug resistance protein 0.0034 0.0622 0.062
Echinococcus multilocularis geminin 0.0177 0.5283 0.5283
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.6805 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0059 0.0057
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0367 0.0537
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0149 0.0216
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Brugia malayi hypothetical protein 0.0026 0.0367 0.1593
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0002 0.0008
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0622 0.062
Echinococcus multilocularis multidrug resistance protein 1 0.0024 0.0285 0.0284
Loa Loa (eye worm) hypothetical protein 0.0028 0.0427 0.0427
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1251 0.1251
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0231 0.6279
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0149 0.0645
Trichomonas vaginalis abcb9, putative 0.0034 0.0622 0.0711
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0622 0.062
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0231 0.469
Loa Loa (eye worm) hypothetical protein 0.0017 0.0059 0.0059
Schistosoma mansoni importin beta-1 0.003 0.049 0.0489
Trichomonas vaginalis hypothetical protein 0.0223 0.6805 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0622 0.0711
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) hypothetical protein 0.0034 0.0622 0.0622
Echinococcus multilocularis snurportin 1 0.0321 1 1
Brugia malayi Importin beta-1 subunit 0.003 0.049 0.213
Loa Loa (eye worm) hypothetical protein 0.0015 0.0002 0.0002
Trichomonas vaginalis abcb9, putative 0.0034 0.0622 0.0711
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0305 0.0234
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0622 0.0711
Loa Loa (eye worm) hypothetical protein 0.0037 0.0699 0.0699
Schistosoma mansoni ap endonuclease 0.002 0.0149 0.0147
Loa Loa (eye worm) hypothetical protein 0.0053 0.1251 0.1251
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0305 0.0234
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.0285 0.0284
Plasmodium vivax importin-beta 2, putative 0.003 0.049 0.0718
Loa Loa (eye worm) hypothetical protein 0.003 0.049 0.049
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0149 0.0216
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0149 0.0216

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.514 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.874 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.861 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.749 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.745 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.74 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.718 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.71 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.658 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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