Detailed information for compound 515944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.502 | Formula: C20H30N8O7
  • H donors: 7 H acceptors: 7 LogP: -3.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NCCC[C@@H]1NC(=O)[C@]23CCCN3C(=O)[C@H](C2)NC(=O)[C@@H](NC(=O)CNC1=O)CC(=O)O
  • InChi: 1S/C20H30N8O7/c21-19(22)23-5-1-3-10-15(32)24-9-13(29)25-11(7-14(30)31)16(33)26-12-8-20(18(35)27-10)4-2-6-28(20)17(12)34/h10-12H,1-9H2,(H,24,32)(H,25,29)(H,26,33)(H,27,35)(H,30,31)(H4,21,22,23)/t10-,11-,12-,20-/m0/s1
  • InChiKey: WVGKDHMQHAQBNH-NAHOBKRNSA-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 integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06464 integrin beta 2, 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
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
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
Echinococcus granulosus 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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0421 0.0519
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0623 0.7531 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1226 0.1214
Trypanosoma cruzi NAD+ synthase, putative 0.0081 0.0649 1
Echinococcus granulosus GMP synthase glutamine hydrolyzing 0.0032 0.0032 0.0044
Trichomonas vaginalis set domain proteins, putative 0.0246 0.2744 1
Echinococcus multilocularis GMP synthase (glutamine hydrolyzing) 0.0032 0.0032 0.0024
Plasmodium vivax GMP synthetase, putative 0.0032 0.0032 0.0276
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.0081 0.0649 1
Loa Loa (eye worm) integrin beta-2 0.0817 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0169 0.1772 0.5
Brugia malayi Dihydrofolate reductase 0.0169 0.1772 0.176
Echinococcus granulosus integrin beta 2 0.0602 0.7262 1
Mycobacterium ulcerans NAD synthetase 0.0081 0.0649 0.0823
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0421 0.6312
Schistosoma mansoni integrin beta subunit 0.0475 0.5656 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0421 0.0721
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.0081 0.0649 1
Trypanosoma brucei NAD+ synthase, putative 0.0081 0.0649 1
Schistosoma mansoni GMP synthetase 0.0032 0.0032 0.0031
Onchocerca volvulus 0.0246 0.2744 1
Brugia malayi hypothetical protein 0.0126 0.1226 0.1214
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0169 0.1772 1
Echinococcus granulosus dihydrofolate reductase 0.0169 0.1772 0.2441
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.0081 0.0649 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0065 0.0444 0.6671
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0421 0.058
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0065 0.0444 0.6762
Toxoplasma gondii bifunctional GMP synthase/glutamine amidotransferase protein 0.0032 0.0032 0.0276
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0126 0.1226 0.1214
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0169 0.1772 0.2321
Schistosoma mansoni dihydrofolate reductase 0.0169 0.1772 0.3116
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0014 0.002
Treponema pallidum NAD synthetase 0.0081 0.0649 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0169 0.1772 0.19
Loa Loa (eye worm) hypothetical protein 0.0032 0.0032 0.0018
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0081 0.0649 0.1125
Trypanosoma cruzi NAD+ synthase, putative 0.0081 0.0649 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0421 0.0561
Mycobacterium tuberculosis Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing]) 0.0081 0.0649 0.032
Leishmania major NAD synthase, putative 0.0081 0.0649 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0421 0.0721
Brugia malayi dihydrofolate reductase family protein 0.0169 0.1772 0.176
Brugia malayi Kelch motif family protein 0.0126 0.1226 0.1214
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.0623 0.7531 1
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0049 0.0238 0.0396
Brugia malayi GMP synthase 0.0032 0.0032 0.0018
Echinococcus multilocularis dihydrofolate reductase 0.0169 0.1772 0.2425
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.2365 0.2353
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0421 0.0519
Brugia malayi Pre-SET motif family protein 0.0216 0.2365 0.2353
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0065 0.0444 0.6671
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0065 0.0444 0.6671
Entamoeba histolytica NAD synthetase, putative 0.0081 0.0649 0.5
Giardia lamblia NH3-dependent NAD+ synthetase 0.0081 0.0649 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0421 0.0519
Loa Loa (eye worm) dihydrofolate reductase 0.0169 0.1772 0.176
Echinococcus multilocularis integrin beta 2 0.0602 0.7262 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0421 0.6414
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0065 0.0444 0.6762

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14.3 nM Displacement of [125I]Echistatin from human placental integrin alphaVbeta5 receptor ChEMBL. 18343671
IC50 (binding) = 14.3 nM Displacement of [125I]Echistatin from human placental integrin alphaVbeta5 receptor ChEMBL. 18343671
IC50 (binding) = 34.4 nM Displacement of [125I]Echistatin from human placental integrin alphaVbeta3 receptor ChEMBL. 18343671
IC50 (binding) = 34.4 nM Displacement of [125I]Echistatin from human placental integrin alphaVbeta3 receptor ChEMBL. 18343671

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

Bibliographic References

1 literature reference was collected for this gene.

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