Detailed information for compound 1458398

Basic information

Technical information
  • TDR Targets ID: 1458398
  • Name: 5-bromo-1-(dibromomethyl)-6,6-dimethyl-N-prop ylbicyclo[2.1.1]hexane-4-carboxamide
  • MW: 446.016 | Formula: C13H20Br3NO
  • H donors: 1 H acceptors: 1 LogP: 4.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)C12CCC(C1Br)(C2(C)C)C(Br)Br
  • InChi: 1S/C13H20Br3NO/c1-4-7-17-10(18)13-6-5-12(8(13)14,9(15)16)11(13,2)3/h8-9H,4-7H2,1-3H3,(H,17,18)
  • InChiKey: QHSXTJMUCBVYHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-1-(dibromomethyl)-6,6-dimethyl-N-propyl-bicyclo[2.1.1]hexane-4-carboxamide
  • 5-bromo-1-(dibromomethyl)-6,6-dimethyl-N-propyl-4-bicyclo[2.1.1]hexanecarboxamide
  • AF-399/41823651
  • 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propylbicyclo[2.1.1]hexane-1-carboxamide
  • MLS000706591
  • SMR000225301

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) carboxylesterase 0.0598 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0253 0.0253
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.1076 0.1076
Brugia malayi Carboxylesterase family protein 0.0101 0.1076 0.1076
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Echinococcus multilocularis BC026374 protein (S09 family) 0.0101 0.1076 0.0844
Loa Loa (eye worm) carboxylesterase 0.0101 0.1076 0.1076
Echinococcus granulosus neuroligin 0.0101 0.1076 0.0844
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) acetylcholinesterase 1 0.0598 1 1
Echinococcus multilocularis neuroligin 0.0101 0.1076 0.0844
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Echinococcus multilocularis acetylcholinesterase 0.0598 1 1
Echinococcus granulosus carboxylesterase 5A 0.0598 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0342 0.0342
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0342 0.0342
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Loa Loa (eye worm) hypothetical protein 0.0598 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0101 0.1076 0.0844
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.1076 0.1076
Echinococcus granulosus acetylcholinesterase 0.0598 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.2934 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Brugia malayi Carboxylesterase family protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0253 0.0253
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0598 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0253 0.0253
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3132 0.5435
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0101 0.1076 0.0844
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0101 0.1076 0.0844
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0101 0.1076 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.4859 0.4859
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0.1076 0.5
Brugia malayi Carboxylesterase family protein 0.0598 1 1
Loa Loa (eye worm) carboxylesterase 0.0101 0.1076 0.1076
Schistosoma mansoni gliotactin 0.0101 0.1076 0.1076
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0101 0.1076 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0101 0.1076 0.1076
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Echinococcus granulosus acetylcholinesterase 0.0598 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0598 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0101 0.1076 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0101 0.1076 0.0844
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0342 0.0342
Brugia malayi Carboxylesterase family protein 0.0101 0.1076 0.1076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.4859 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.2934 0.4912
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0342 0.0342
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.1076 0.1076
Brugia malayi hypothetical protein 0.0101 0.1076 0.1076
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.4859 0.4859
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0101 0.1076 0.1076
Schistosoma mansoni acetylcholinesterase 0.0101 0.1076 0.1076
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.3132 0.5435
Echinococcus multilocularis acetylcholinesterase 0.0598 1 1
Loa Loa (eye worm) hypothetical protein 0.0598 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0101 0.1076 0.1076
Echinococcus granulosus BC026374 protein S09 family 0.0101 0.1076 0.0844

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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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