Detailed information for compound 430300

Basic information

Technical information
  • TDR Targets ID: 430300
  • Name: (2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-d iphenylethoxy)acetyl]amino]pentanoic acid
  • MW: 412.482 | Formula: C22H28N4O4
  • H donors: 4 H acceptors: 3 LogP: 2.01 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)COCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
  • InChiKey: RRKKJYBCPXAJAO-IBGZPJMESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]-5-guanidino-pentanoic acid
  • (2S)-2-[[2-(2,2-diphenylethoxy)-1-oxoethyl]amino]-5-guanidinopentanoic acid
  • (2S)-5-[bis(azanyl)methylideneamino]-2-[2-(2,2-diphenylethoxy)ethanoylamino]pentanoic acid
  • (2S)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]-5-guanidino-valeric acid
  • SB 290157
  • (2S)-5-(diaminomethylideneamino)-2-[[2-[2,2-di(phenyl)ethoxy]acetyl]amino]pentanoic acid
  • (2S)-2-[[2-[2,2-di(phenyl)ethoxy]acetyl]amino]-5-guanidino-pentanoic acid
  • (2S)-2-[[2-[2,2-di(phenyl)ethoxy]-1-oxoethyl]amino]-5-guanidinopentanoic acid
  • (2S)-2-[[2-[2,2-di(phenyl)ethoxy]acetyl]amino]-5-guanidino-valeric acid
  • (2S)-5-(diaminomethylideneamino)-2-[2-[2,2-di(phenyl)ethoxy]ethanoylamino]pentanoic acid
  • SB290157

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens complement component 3a receptor 1 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
Schistosoma mansoni glycogen phosphorylase 0.1128 0.5 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.1128 0.5 0.5
Echinococcus granulosus Glycosyl transferase family 35 0.1128 0.5 0.5
Schistosoma mansoni glycogen phosphorylase 0.1128 0.5 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.1128 0.5 0.5
Echinococcus multilocularis glycogen phosphorylase 0.1128 0.5 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.1128 0.5 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.1128 0.5 0.5
Echinococcus granulosus glycogen phosphorylase 0.1128 0.5 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.1128 0.5 0.5
Echinococcus multilocularis glycogen phosphorylase 0.1128 0.5 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.1128 0.5 0.5
Giardia lamblia Glycogen phosphorylase 0.1128 0.5 0.5
Echinococcus granulosus glycogen phosphorylase 0.1128 0.5 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.1128 0.5 0.5
Chlamydia trachomatis glycogen phosphorylase 0.1128 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release at 10 uM ChEMBL. 20527893
Activity (binding) Displacement of [125IC-5a] from C5a receptor in human PBMC at 1 mM by scintillation counting ChEMBL. 20527893
Activity (functional) Agonist activity at human C3a receptor in human U937 cells assessed as induction of intracellular calcium release at 1 mM ChEMBL. 20527893
Activity (functional) Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release up to 100 uM by Fluo-3 AM dye based FLIPR assay ChEMBL. 25259874
IC50 (binding) = -6.3 Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay ChEMBL. 17467987
IC50 (functional) = 5.9 Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay ChEMBL. 25259874
IC50 (binding) = 6.9 Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting ChEMBL. 20527893
IC50 (binding) = 8 Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method ChEMBL. 25259874
IC50 (functional) = 1.3 nM Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay ChEMBL. 25259874
IC50 (binding) = 10 nM Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method ChEMBL. 25259874
IC50 (binding) = 140 nM Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting ChEMBL. 20527893
IC50 (functional) = 1.3 uM Antagonist activity at human C3a receptor in human U937 cells assessed as inhibition of intracellular calcium mobilization ChEMBL. 20527893
Inhibition (functional) Competitive antagonist activity against C3AR in HMDMs assessed as inhibition of (2-Benzhydryl-4-methyl-1H-imidazole-5-carbonyl)-L-arginine-induced intracellular calcium release by Schild plot ChEMBL. 25259874
Log IC50 (binding) = 6.3 Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay ChEMBL. 17467987

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

3 literature references were collected for this gene.

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