Detailed information for compound 1876828

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.36 | Formula: C23H26BrNO6
  • H donors: 1 H acceptors: 2 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCO/C(=C/1\C(=NC2=C(C1c1cc3OCOc3cc1Br)C(=O)CC(C2)(C)C)C)/O
  • InChi: 1S/C23H26BrNO6/c1-12-19(22(27)29-6-5-28-4)20(13-7-17-18(8-14(13)24)31-11-30-17)21-15(25-12)9-23(2,3)10-16(21)26/h7-8,20,27H,5-6,9-11H2,1-4H3/b22-19+
  • InChiKey: ZOSIQSVYSJFWEA-ZBJSNUHESA-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 neuropeptide S receptor 1 Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0485 0.8567 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0066 0.0411 0.0479
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0118 0.0144
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0083 0.0741 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0185 0.2726 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0485 0.8567 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.03 0.4973 1
Echinococcus granulosus geminin 0.0205 0.3114 0.3114
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0083 0.0741 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0185 0.2726 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0066 0.0411 0.0825
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0066 0.0411 0.0479
Echinococcus multilocularis geminin 0.0205 0.3114 0.3114
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0825
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0185 0.2726 0.2726
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0185 0.2726 1
Leishmania major carboxylase, putative 0.0185 0.2726 0.3182
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4538 1
Trypanosoma brucei unspecified product 0.0121 0.1495 0.1745
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0468 0.8237 1
Toxoplasma gondii pyruvate carboxylase 0.0185 0.2726 0.3182
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0485 0.8567 0.8567
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0185 0.2726 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0066 0.0411 0.1506
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0185 0.2726 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0066 0.0411 0.1506
Schistosoma mansoni pyruvate carboxylase 0.0185 0.2726 0.3182
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0118 0.0144
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0185 0.2726 0.3182
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0185 0.2726 0.561
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0485 0.8567 0.8567
Schistosoma mansoni hypothetical protein 0.0205 0.3114 0.3635
Schistosoma mansoni acetyl-CoA carboxylase 0.0485 0.8567 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0825
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0185 0.2726 0.2726
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0185 0.2726 0.561
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0185 0.2726 0.5481
Loa Loa (eye worm) hypothetical protein 0.0051 0.0118 0.0144
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0066 0.0411 0.1506
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0066 0.0411 0.0411
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0468 0.8237 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0185 0.2726 0.5481
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0185 0.2726 0.3182
Schistosoma mansoni hypothetical protein 0.0205 0.3114 0.3635
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0066 0.0411 0.1506
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0066 0.0411 0.0411
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0485 0.8567 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0185 0.2726 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0485 0.8567 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0066 0.0411 0.1506
Chlamydia trachomatis biotin carboxylase 0.0168 0.2395 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0118 0.0144
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0066 0.0411 0.1506
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0479
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0066 0.0411 0.0479
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0185 0.2726 0.3182
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0351 0.596 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0066 0.0411 0.1506
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0185 0.2726 0.3182
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0066 0.0411 0.0479
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0351 0.596 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0185 0.2726 0.3182

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8275 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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