Detailed information for compound 454918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.527 | Formula: C22H32N6O5
  • H donors: 5 H acceptors: 5 LogP: -0.56 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N
  • InChi: 1S/C22H32N6O5/c23-22(24)25-12-4-9-18(29)28-13-5-8-17(28)21(33)27-16(10-11-19(30)31)20(32)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,26,32)(H,27,33)(H,30,31)(H4,23,24,25)/t16-,17+/m0/s1
  • InChiKey: VTDXGQDKFLGIOX-DLBZAZTESA-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
Brugia malayi Integrin beta pat-3 precursor 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
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
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
Schistosoma japonicum Integrin beta-3 precursor, putative 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
Echinococcus multilocularis 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
Loa Loa (eye worm) hypothetical protein 0.0136 0.0183 0.0073
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0783 0.4496 0.8394
Loa Loa (eye worm) serotonin transporter b 0.0476 0.2452 0.2463
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0476 0.2452 0.2364
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.0081 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0476 0.2452 0.2463
Loa Loa (eye worm) hypothetical protein 0.0136 0.0183 0.0073
Echinococcus granulosus biogenic amine 5HT receptor 0.0136 0.0183 0.0157
Loa Loa (eye worm) hypothetical protein 0.0476 0.2452 0.2463
Schistosoma mansoni integrin beta subunit 0.0223 0.0761 0.1239
Schistosoma mansoni hypothetical protein 0.0783 0.4496 0.8394
Echinococcus multilocularis serotonin receptor 0.0136 0.0183 0.0132
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.1549 0.9605 1
Loa Loa (eye worm) hypothetical protein 0.0476 0.2452 0.2463
Echinococcus granulosus integrin beta 2 0.028 0.1144 0.2351
Schistosoma mansoni thyroid hormone receptor 0.0909 0.5334 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0476 0.2452 0.4478
Loa Loa (eye worm) hypothetical protein 0.1542 0.9557 0.995
Brugia malayi Nuclear hormone receptor-like 1 0.1549 0.9605 0.96
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0783 0.4496 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0476 0.2452 0.4478
Loa Loa (eye worm) integrin beta-2 0.0378 0.1798 0.1774
Echinococcus multilocularis serotonin transporter 0.0476 0.2452 0.4478
Echinococcus multilocularis integrin beta 2 0.028 0.1144 0.1973
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.031 0.1343 0.2354
Brugia malayi Nuclear hormone receptor-like 1 0.1549 0.9605 0.96
Brugia malayi Serotonin/octopamine receptor family protein 7 0.031 0.1343 0.1243
Echinococcus multilocularis thyroid hormone receptor alpha 0.0909 0.5334 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.0081 1
Echinococcus multilocularis serotonin receptor 0.0136 0.0183 0.0132
Echinococcus granulosus serotonin transporter 0.0476 0.2452 0.5334
Loa Loa (eye worm) norepinephrine transporter 0.0476 0.2452 0.2463
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.0081 1
Brugia malayi Serotonin receptor 0.0474 0.2439 0.2351
Loa Loa (eye worm) hypothetical protein 0.0476 0.2452 0.2463
Loa Loa (eye worm) hypothetical protein 0.031 0.1343 0.1295
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1798 0.1703
Schistosoma mansoni biogenic amine (5HT) receptor 0.0136 0.0183 0.0132
Treponema pallidum sodium- and chloride- dependent transporter 0.0476 0.2452 0.5
Schistosoma mansoni thyroid hormone receptor 0.0909 0.5334 1
Onchocerca volvulus 0.0476 0.2452 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.0081 1
Loa Loa (eye worm) hypothetical protein 0.031 0.1343 0.1295

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.6 uM Inhibition of integrin alphavbeta3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorometry ChEMBL. 17289386
IC50 (binding) = 2.6 uM Inhibition of integrin alphavbeta3 receptor-mediated human SK-MEL-24 cell adhesion to fibronectin by fluorometry ChEMBL. 17289386

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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