Detailed information for compound 45236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.291 | Formula: C17H25BrNO-
  • H donors: 1 H acceptors: 1 LogP: 4.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)C1CCCN(C1)C1CCCCC1.[Br-]
  • InChi: 1S/C17H25NO.BrH/c19-17-10-4-6-14(12-17)15-7-5-11-18(13-15)16-8-2-1-3-9-16;/h4,6,10,12,15-16,19H,1-3,5,7-9,11,13H2;1H/p-1
  • InChiKey: AAOLMPWCNIJALJ-UHFFFAOYSA-M  


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 RNA recognition motif domain containing protein 0.0126 0.0167 0.0265
Echinococcus granulosus Niemann Pick C1 protein 0.0197 0.0297 0.0295
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0022 0.0059
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0149 0.0219
Echinococcus multilocularis tar DNA binding protein 0.0126 0.0167 0.0165
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0002 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0018 0.0049
Mycobacterium ulcerans hypothetical protein 0.0037 0.0002 0.0006
Echinococcus multilocularis geminin 0.036 0.0596 0.0594
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.009 0.0132
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0021 0.0019
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 0.0022 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0167 0.0527
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2055 0.371 0.5959
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.1688 0.3035 0.4456
Loa Loa (eye worm) RNA binding protein 0.0126 0.0167 0.0245
Loa Loa (eye worm) hypothetical protein 0.0047 0.0022 0.0032
Brugia malayi Matrixin family protein 0.1688 0.3035 0.4873
Brugia malayi Niemann-Pick C1 protein precursor 0.0197 0.0297 0.0473
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.0362 0.036
Onchocerca volvulus Matrilysin homolog 0.3743 0.681 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1622 0.2915 0.2913
Loa Loa (eye worm) hypothetical protein 0.0104 0.0125 0.0184
Brugia malayi TAR-binding protein 0.0126 0.0167 0.0265
Brugia malayi Matrixin family protein 0.3424 0.6225 1
Echinococcus granulosus tumor protein p63 0.0344 0.0566 0.0564
Mycobacterium tuberculosis Conserved protein 0.0037 0.0002 0.0006
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0002 0.0006
Loa Loa (eye worm) beta-lactamase 0.0037 0.0002 0.0003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0018 0.0015
Echinococcus multilocularis Niemann Pick C1 protein 0.0197 0.0297 0.0295
Onchocerca volvulus 0.005 0.0027 0.0037
Schistosoma mansoni hypothetical protein 0.0047 0.0021 0.0061
Onchocerca volvulus 0.1737 0.3125 0.4587
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0022 0.0032
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0281 0.0452 0.045
Loa Loa (eye worm) hypothetical protein 0.0047 0.0022 0.0032
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0167 0.0527
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0018 0.0015
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.0207 0.033
Brugia malayi hypothetical protein 0.0233 0.0362 0.0578
Mycobacterium ulcerans lipase LipD 0.0037 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.1688 0.3035 0.4456
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0002 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.548 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0002 0.0006
Echinococcus granulosus GPCR family 2 0.0047 0.0021 0.0019
Loa Loa (eye worm) hypothetical protein 0.0047 0.0021 0.0031
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0167 0.0527
Loa Loa (eye worm) matrixin family protein 0.3424 0.6225 0.9141
Echinococcus granulosus sterol regulatory element binding protein 0.0085 0.009 0.0088
Brugia malayi MH2 domain containing protein 0.0116 0.0149 0.0236
Mycobacterium tuberculosis Conserved protein 0.0037 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.0148 0.0207 0.0305
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0018 0.0049
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Schistosoma mansoni hypothetical protein 0.0047 0.0021 0.0061
Echinococcus multilocularis sterol regulatory element binding protein 0.0085 0.009 0.0088
Schistosoma mansoni hypothetical protein 0.0081 0.0085 0.0264
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0002 0.0006
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 0.0022 0.0059
Loa Loa (eye worm) matrix metalloproteinase 0.1688 0.3035 0.4456
Schistosoma mansoni hypothetical protein 0.0081 0.0085 0.0264
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1688 0.3035 0.971
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0018 0.0015
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0002 1
Brugia malayi Matrixin family protein 0.1688 0.3035 0.4873
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0002 0.0003
Schistosoma mansoni hypothetical protein 0.0101 0.0121 0.0381
Mycobacterium leprae PROBABLE HYDROLASE 0.2055 0.371 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0149 0.0219
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0021 0.003
Brugia malayi RNA binding protein 0.0126 0.0167 0.0265
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.0207 0.033
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0022 0.0032
Loa Loa (eye worm) hypothetical protein 0.1688 0.3035 0.4456
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Onchocerca volvulus 0.1688 0.3035 0.4454
Onchocerca volvulus Matrix metalloproteinase homolog 0.3743 0.681 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0021 0.0031
Onchocerca volvulus Matrilysin homolog 0.1688 0.3035 0.4454
Mycobacterium ulcerans hydrolase 0.2055 0.371 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0022 0.0059
Plasmodium falciparum acyl-CoA synthetase 0.0035 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0021 0.0019
Schistosoma mansoni hypothetical protein 0.0047 0.0022 0.0064
Brugia malayi Matrixin family protein 0.1688 0.3035 0.4873
Echinococcus multilocularis expressed conserved protein 0.0185 0.0275 0.0273
Onchocerca volvulus 0.0047 0.0022 0.0029
Schistosoma mansoni niemann-pick C1 (NPC1) 0.02 0.0302 0.0961
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.0207 0.0305
Onchocerca volvulus 0.0047 0.0022 0.0029
Loa Loa (eye worm) hypothetical protein 0.2055 0.371 0.5448
Echinococcus granulosus geminin 0.036 0.0596 0.0594
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.009 1
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0002 0.0006
Echinococcus multilocularis tumor protein p63 0.0344 0.0566 0.0564
Schistosoma mansoni hypothetical protein 0.0081 0.0085 0.0264
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0022 1
Mycobacterium ulcerans beta-lactamase 0.0037 0.0002 0.0006
Schistosoma mansoni patched 1 0.0085 0.009 0.0282
Mycobacterium tuberculosis Conserved protein 0.0037 0.0002 0.0006
Echinococcus granulosus expressed conserved protein 0.0185 0.0275 0.0273
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 0.0022 0.0059
Schistosoma mansoni survival motor neuron protein 0.0047 0.0022 0.0064
Loa Loa (eye worm) hypothetical protein 0.0047 0.0022 0.0032
Toxoplasma gondii ABC1 family protein 0.0037 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.0362 0.0532
Schistosoma mansoni hypothetical protein 0.036 0.0596 0.1903
Echinococcus granulosus Protein patched homolog 1 0.0085 0.009 0.0088
Brugia malayi Hemopexin family protein 0.1737 0.3125 0.5019
Loa Loa (eye worm) matrixin family protein 0.3743 0.681 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0022 0.0032
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0021 0.003
Loa Loa (eye worm) hypothetical protein 0.005 0.0027 0.004
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0021 0.0019
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0021 0.0019
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0277 0.0443 0.1412
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0018 0.0049
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0027 0.008
Loa Loa (eye worm) hypothetical protein 0.0101 0.0121 0.0178
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0018 0.0025
Loa Loa (eye worm) hypothetical protein 0.0197 0.0297 0.0436
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0002 0.5
Schistosoma mansoni hypothetical protein 0.036 0.0596 0.1903
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0022 0.0054
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.0365 0.0983
Schistosoma mansoni hypothetical protein 0.0047 0.0021 0.0061
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Brugia malayi CHE-14 protein 0.0085 0.009 0.0141
Schistosoma mansoni hypothetical protein 0.0081 0.0085 0.0264
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 0.0022 0.0059
Echinococcus granulosus tar DNA binding protein 0.0126 0.0167 0.0165
Loa Loa (eye worm) TAR-binding protein 0.0126 0.0167 0.0245
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 0.0022 0.0059
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0018 0.0015
Echinococcus multilocularis protein patched 0.0085 0.009 0.0088
Schistosoma mansoni hypothetical protein 0.0047 0.0021 0.0061
Echinococcus multilocularis GPCR, family 2 0.0047 0.0021 0.0019
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.0167 0.0245
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0085 0.009 0.0132
Schistosoma mansoni hypothetical protein 0.1737 0.3125 1
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.0121 0.0191
Brugia malayi Matrixin family protein 0.1688 0.3035 0.4873
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0018 0.0026
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0022 0.0054
Echinococcus granulosus Niemann Pick C1 protein 0.0281 0.0452 0.045
Loa Loa (eye worm) hypothetical protein 0.0037 0.0002 0.0003
Mycobacterium ulcerans hypothetical protein 0.0047 0.0022 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0167 0.0527
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0002 0.0006
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 0.0022 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0167 0.0527
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0022 1
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.0362 0.036
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0022 0.0059
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0002 0.0006
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0197 0.0297 1
Echinococcus multilocularis protein dispatched 1 0.0096 0.0112 0.011
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0022 0.0032
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0002 0.0006
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2055 0.371 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0002 0.0006

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) ~ 45 uM kg-1 Dopamine receptor activation in limbic system of reserpinized rat ChEMBL. 6796690
ED50 (functional) ~ 45 uM kg-1 Evaluation of Dopamine receptor activation in striatum of reserpinized rat ChEMBL. 6796690

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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