Detailed information for compound 1180950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.66 | Formula: C29H42FN3O3
  • H donors: 1 H acceptors: 3 LogP: 4.52 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=O)C1=C(C)N(C(=O)C(C1)CC(=O)NCC1CCCCC1)Cc1ccc(cc1)F)C(C)C)C
  • InChi: 1S/C29H42FN3O3/c1-19(2)33(20(3)4)29(36)26-15-24(16-27(34)31-17-22-9-7-6-8-10-22)28(35)32(21(26)5)18-23-11-13-25(30)14-12-23/h11-14,19-20,22,24H,6-10,15-18H2,1-5H3,(H,31,34)
  • InChiKey: ZVPUWOCJKXAQAQ-UHFFFAOYSA-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0109 0.3157 0.3624
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0816 0.144
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.6447 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.1375 0.2133
Schistosoma mansoni lipoxygenase 0.0064 0.1271 0.2297
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0816 0.0891
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.1375 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1126 0.1253
Giardia lamblia Kinase, PLK 0.0109 0.3157 0.5
Echinococcus multilocularis muscleblind protein 1 0.0172 0.5796 0.8982
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1126 0.1253
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.3157 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0816 0.1194
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.1189 0.1327
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Schistosoma mansoni alpha-glucosidase 0.0162 0.5357 1
Echinococcus granulosus muscleblind protein 0.0172 0.5796 0.899
Loa Loa (eye worm) hypothetical protein 0.0041 0.0333 0.0327
Schistosoma mansoni hypothetical protein 0.0041 0.0333 0.0528
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0816 0.1194
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0053 0.0082
Echinococcus multilocularis lysosomal alpha glucosidase 0.0188 0.6447 1
Brugia malayi MH2 domain containing protein 0.0144 0.4625 0.5337
Entamoeba histolytica serine/threonine protein kinase, putative 0.0109 0.3157 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0333 0.0327
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0356 0.0353
Plasmodium vivax SET domain protein, putative 0.0034 0.0053 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.3157 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0816 0.144
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0865 0.0528
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0356 0.0551
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.1271 0.1905
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.3157 0.5853
Loa Loa (eye worm) hypothetical protein 0.0172 0.5796 0.6705
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0356 0.0474
Brugia malayi serine/threonine-protein kinase plk-2 0.0109 0.3157 0.3624
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.1375 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4625 0.5337
Schistosoma mansoni alpha glucosidase 0.0042 0.0356 0.0571
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0356 0.0353
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.1271 0.1972
Brugia malayi Muscleblind-like protein 0.0172 0.5796 0.6705
Loa Loa (eye worm) hypothetical protein 0.006 0.1126 0.1253
Onchocerca volvulus Serine\/threonine kinase homolog 0.0109 0.3157 0.3121
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0865 0.0528
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0109 0.3157 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4625 0.5337
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.1375 0.1543
Echinococcus multilocularis muscleblind protein 0.0172 0.5796 0.8982
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1126 0.1253
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.1375 0.2068
Echinococcus granulosus lysosomal alpha glucosidase 0.0188 0.6447 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0356 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.024 0.8618 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0816 0.144
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0109 0.3157 0.4855
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0816 0.1266
Onchocerca volvulus 0.0109 0.3146 0.311
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.3157 0.2905
Brugia malayi Pre-SET motif family protein 0.024 0.8618 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0188 0.6447 0.7465
Brugia malayi Glycosyl hydrolases family 31 protein 0.0188 0.6447 0.7465
Schistosoma mansoni kinase 0.0055 0.0925 0.1645
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0816 0.1266
Trypanosoma brucei polo-like protein kinase 0.0109 0.3157 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.1375 0.5
Schistosoma mansoni alpha-glucosidase 0.0162 0.5357 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.5796 0.6705
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0109 0.3157 0.4897
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.1375 0.3638
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.1375 0.2493
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0816 0.0891

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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