Detailed information for compound 457763

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.056 | Formula: C25H30ClN5O2S
  • H donors: 3 H acceptors: 3 LogP: 4.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCCCC[C@H]1NC(=O)c1cc2c([nH]1)ccc(c2)Cl
  • InChi: 1S/C25H30ClN5O2S/c1-31-11-10-20-22(14-31)34-25(30-20)24(33)29-19-7-5-3-2-4-6-18(19)28-23(32)21-13-15-12-16(26)8-9-17(15)27-21/h8-9,12-13,18-19,27H,2-7,10-11,14H2,1H3,(H,28,32)(H,29,33)/t18-,19-/m1/s1
  • InChiKey: ASTAUWDTLIZGAM-RTBURBONSA-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 coagulation factor X Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0918 0.3234 0.3234
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0354 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0354 0.0327 0.0327
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.223 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1046 0.3895 1
Loa Loa (eye worm) hypothetical protein 0.223 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1046 0.3895 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.223 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1058 0.3955 0.1065
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.223 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0645 0.1827 0.1827
Onchocerca volvulus Matrilysin homolog 0.0645 0.1827 1
Onchocerca volvulus 0.0413 0.0627 0.3431
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1058 0.3955 0.1065
Schistosoma mansoni hypothetical protein 0.0413 0.0627 0.0627
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.223 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0703 0.2127 0.2127
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.223 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.223 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.223 1 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0918 0.3234 0.3234
Brugia malayi Matrixin family protein 0.0703 0.2127 0.2127
Loa Loa (eye worm) hypothetical protein 0.0918 0.3234 0.3234
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1046 0.3895 1
Brugia malayi Hemopexin family protein 0.0413 0.0627 0.0627
Mycobacterium leprae PROBABLE HYDROLASE 0.0354 0.0327 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1046 0.3895 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0354 0.0327 0.5
Schistosoma mansoni patched 1 0.0918 0.3234 0.3234
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.223 1 1
Brugia malayi CHE-14 protein 0.0918 0.3234 0.3234
Onchocerca volvulus Matrix metalloproteinase homolog 0.0645 0.1827 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0425 0.0692 0.0692

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of human factor 10a after 10 seconds ChEMBL. 17555959
IC50 (binding) > 10000 nM Inhibition of human factor 10a after 10 seconds ChEMBL. 17555959

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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