Detailed information for compound 23477

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.67 | Formula: C29H35N3O5S
  • H donors: 4 H acceptors: 5 LogP: 5.53 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CNC(=O)Nc1cccc(c1)c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)c1c(C)cc(cc1C)C)C
  • InChi: 1S/C29H35N3O5S/c1-18(2)17-30-29(35)31-25-8-6-7-24(16-25)23-11-9-22(10-12-23)15-26(28(33)34)32-38(36,37)27-20(4)13-19(3)14-21(27)5/h6-14,16,18,26,32H,15,17H2,1-5H3,(H,33,34)(H2,30,31,35)/t26-/m0/s1
  • InChiKey: UEARPOGZHHLDBF-SANMLTNESA-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
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959

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
Mycobacterium leprae PROBABLE HYDROLASE 0.0363 0.2977 0.5
Brugia malayi Matrixin family protein 0.0298 0.2344 0.3627
Loa Loa (eye worm) hypothetical protein 0.0363 0.2977 0.4606
Schistosoma mansoni integrin beta subunit 0.0223 0.1613 0.3229
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0337 0.2732 0.7125
Loa Loa (eye worm) hypothetical protein 0.0298 0.2344 0.3627
Trypanosoma cruzi squalene monooxygenase, putative 0.0444 0.3776 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.066 0.5881 1
Loa Loa (eye worm) integrin beta-2 0.0378 0.313 0.4844
Brugia malayi Matrixin family protein 0.072 0.6462 1
Onchocerca volvulus 0.0422 0.3558 0.3431
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0363 0.2977 0.4606
Schistosoma mansoni hypothetical protein 0.0422 0.3558 1
Brugia malayi Matrixin family protein 0.0298 0.2344 0.3627
Loa Loa (eye worm) hypothetical protein 0.0298 0.2344 0.3627
Loa Loa (eye worm) matrixin family protein 0.072 0.6462 1
Brugia malayi Matrixin family protein 0.0298 0.2344 0.3627
Echinococcus granulosus integrin beta 2 0.028 0.2174 0.1598
Onchocerca volvulus Matrilysin homolog 0.066 0.5881 1
Trypanosoma cruzi squalene monooxygenase, putative 0.0444 0.3776 0.5
Mycobacterium ulcerans hydrolase 0.0363 0.2977 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.0785 0.0107
Brugia malayi Hemopexin family protein 0.0422 0.3558 0.5505
Loa Loa (eye worm) hypothetical protein 0.0298 0.2344 0.3627
Leishmania major squalene monooxygenase-like protein 0.0444 0.3776 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0298 0.2344 0.3627
Schistosoma mansoni thyroid hormone receptor 0.0138 0.0785 0.0348
Schistosoma mansoni thyroid hormone receptor 0.0138 0.0785 0.0348
Loa Loa (eye worm) matrixin family protein 0.066 0.5881 0.9101
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1082 1 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0298 0.2344 0.5774
Brugia malayi Matrixin family protein 0.0298 0.2344 0.3627
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0363 0.2977 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.313 0.4844
Trypanosoma brucei squalene monooxygenase, putative 0.0444 0.3776 0.5
Echinococcus multilocularis integrin beta 2 0.028 0.2174 0.1598

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 nM Binding affinity towards vitronectin receptor (alpha V-beta3) was determined ChEMBL. 12643914
Ki (binding) = 10 nM Binding affinity towards vitronectin receptor (alpha V-beta3) was determined ChEMBL. 12643914

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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