Detailed information for compound 1459784

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.495 | Formula: C26H25N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C1=C(C(=O)OC)[C@@H]2N([C@H](C1)CC2)C(=O)NC1Cc2c(C1)cccc2
  • InChi: 1S/C26H25N3O3/c1-32-25(30)24-22(19-8-4-5-16(11-19)15-27)14-21-9-10-23(24)29(21)26(31)28-20-12-17-6-2-3-7-18(17)13-20/h2-8,11,20-21,23H,9-10,12-14H2,1H3,(H,28,31)/t21-,23+/m0/s1
  • InChiKey: CTDMRSGAHHLYQL-JTHBVZDNSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.1642 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0586 0.2727 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0253 0.0431 0.0431
Echinococcus multilocularis adam 17 protease 0.0403 0.1466 0.1466
Leishmania major hypothetical protein, conserved 0.0257 0.0459 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0484 0.2026 0.2026
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0459 0.5
Echinococcus granulosus adam 17 protease 0.0443 0.1742 0.1742
Schistosoma mansoni serine/threonine protein kinase 0.1642 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0098 0.0098
Giardia lamblia Kinase, TTK 0.0586 0.2727 0.5
Echinococcus multilocularis geminin 0.0205 0.0098 0.0098
Echinococcus multilocularis c Jun NH2 terminal kinase 0.1642 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0098 0.0098
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0586 0.2727 1
Brugia malayi Matrixin family protein 0.0322 0.0908 0.0908
Echinococcus granulosus geminin 0.0205 0.0098 0.0098
Trichomonas vaginalis CAMK family protein kinase 0.0586 0.2727 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.0459 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0586 0.2727 0.2727
Loa Loa (eye worm) TTK protein kinase 0.0586 0.2727 0.2159
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0403 0.1466 0.1466
Echinococcus granulosus c-Jun N-terminal kinases 0.1642 1 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0586 0.2727 0.2727
Loa Loa (eye worm) matrixin family protein 0.0322 0.0908 0.0198
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0484 0.2026 0.2026
Loa Loa (eye worm) hypothetical protein 0.0847 0.4524 0.4096
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0586 0.2727 0.2727
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.0459 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0253 0.0431 0.0431
Brugia malayi Protein kinase domain containing protein 0.0586 0.2727 0.2727

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 18.526 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

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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