Detailed information for compound 1890716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.397 | Formula: C17H23N5O
  • H donors: 1 H acceptors: 2 LogP: 0.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC12CN3CCN(C1)CC(/C/2=N/NC(=O)c1ccncc1)C3
  • InChi: 1S/C17H23N5O/c1-2-17-11-21-7-8-22(12-17)10-14(9-21)15(17)19-20-16(23)13-3-5-18-6-4-13/h3-6,14H,2,7-12H2,1H3,(H,20,23)/b19-15-
  • InChiKey: WTHHLIICLUJSGW-CYVLTUHYSA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Leishmania major carboxylase, putative 0.0107 0.2781 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0107 0.2781 1
Echinococcus multilocularis geminin 0.0205 0.6717 0.6857
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0107 0.2781 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0107 0.2781 0.5074
Leishmania major acetyl-CoA carboxylase, putative 0.0281 0.9796 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0107 0.2781 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.0107 0.2781 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0107 0.2781 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 0.0281 0.9796 1
Chlamydia trachomatis biotin carboxylase 0.0097 0.2384 1
Brugia malayi Pre-SET motif family protein 0.0251 0.86 0.8439
Echinococcus granulosus geminin 0.0205 0.6717 0.6857
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0048 0.0397 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0107 0.2781 0.2839
Schistosoma mansoni hypothetical protein 0.0205 0.6717 0.6857
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0107 0.2781 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0107 0.2781 0.5074
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0107 0.2781 1
Trypanosoma brucei unspecified product 0.007 0.1302 0.1329
Trypanosoma cruzi acetyl-CoA carboxylase 0.0174 0.548 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0281 0.9796 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0107 0.2781 1
Brugia malayi Carboxyl transferase domain containing protein 0.0271 0.9399 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0107 0.2781 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0107 0.2781 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0203 0.6665 0.5
Toxoplasma gondii pyruvate carboxylase 0.0107 0.2781 0.2839
Schistosoma mansoni hypothetical protein 0.0205 0.6717 0.6857
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0271 0.9399 1
Schistosoma mansoni pyruvate carboxylase 0.0107 0.2781 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0107 0.2781 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0048 0.0397 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.86 0.8439
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0107 0.2781 0.2839
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0107 0.2781 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0107 0.2781 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0281 0.9796 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0203 0.6665 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0281 0.9796 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0281 0.9796 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0281 0.9796 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4147 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) 1 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) 1.122 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) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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