Detailed information for compound 267445

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.638 | Formula: C27H37N9O9
  • H donors: 11 H acceptors: 9 LogP: -5.5 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](NC(=O)C1NCc2c(C1)c1ccccc1[nH]2)CCCNC(=N)N
  • InChi: 1S/C27H37N9O9/c28-27(29)30-7-3-6-16(35-24(42)17-8-14-13-4-1-2-5-15(13)33-19(14)10-31-17)23(41)32-11-21(38)34-18(9-22(39)40)25(43)36-20(12-37)26(44)45/h1-2,4-5,16-18,20,31,33,37H,3,6-12H2,(H,32,41)(H,34,38)(H,35,42)(H,36,43)(H,39,40)(H,44,45)(H4,28,29,30)/t16-,17?,18-,20+/m0/s1
  • InChiKey: KHQOMXLMAJZQMD-FXCQJFQISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis E3 ubiquitin protein ligase TRIM33 0.0119 0.0651 0.0651
Plasmodium falciparum phd finger protein, putative 0.0235 0.1953 1
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0 0.5
Schistosoma mansoni transcription intermediary factor 1-related 0.0119 0.0651 0.0722
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0061 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0235 0.1953 1
Leishmania major hypothetical protein, conserved 0.0061 0 0.5
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Echinococcus granulosus enhancer of polycomb 0.0144 0.0924 0.0924
Schistosoma mansoni hypothetical protein 0.0235 0.1953 0.2168
Loa Loa (eye worm) hypothetical protein 0.0235 0.1953 0.411
Echinococcus granulosus enhancer of polycomb 0.0144 0.0924 0.0924
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0061 0 0.5
Echinococcus multilocularis enhancer of polycomb 0.0144 0.0924 0.0924
Toxoplasma gondii PHD-finger domain-containing protein 0.0235 0.1953 1
Brugia malayi AF-10 protein 0.0077 0.0174 0.0187
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0159 0.1089 0.1089
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0159 0.1089 0.1089
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0077 0.0174 0.0889
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0061 0 0.5
Echinococcus multilocularis enhancer of polycomb 0.0144 0.0924 0.0924
Echinococcus multilocularis peregrin 0.0952 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0208 0.0437
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0864 0.901 1
Brugia malayi F/Y-rich N-terminus family protein 0.008 0.0208 0.0223
Brugia malayi Bromodomain containing protein 0.0146 0.0949 0.1019
Entamoeba histolytica hypothetical protein 0.0061 0 0.5
Echinococcus granulosus E3 ubiquitin protein ligase TRIM33 0.0119 0.0651 0.0651
Onchocerca volvulus 0.0146 0.0949 0.4859
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0077 0.0174 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0077 0.0174 0.0889
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Brugia malayi jmjC domain containing protein 0.0159 0.1089 0.117
Loa Loa (eye worm) hypothetical protein 0.0485 0.4752 1
Schistosoma mansoni hypothetical protein 0.0077 0.0174 0.0193
Schistosoma mansoni phd finger protein 0.0088 0.03 0.0333
Giardia lamblia PHD finger protein 15 0.0235 0.1953 0.5
Schistosoma mansoni SET domain protein 0.0065 0.0034 0.0038
Loa Loa (eye worm) hypothetical protein 0.0146 0.0949 0.1997
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0077 0.0174 1
Brugia malayi PHD-finger family protein 0.008 0.0208 0.0223
Loa Loa (eye worm) jmjC domain-containing protein 0.0159 0.1089 0.2292
Loa Loa (eye worm) PHD-finger family protein 0.0235 0.1953 0.411
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0 0.5
Onchocerca volvulus Alhambra homolog 0.0235 0.1953 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0235 0.1953 0.1953
Echinococcus multilocularis PHD finger protein rhinoceros 0.0235 0.1953 0.1953
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0077 0.0174 0.0193
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Brugia malayi PHD-finger family protein 0.0235 0.1953 0.2098
Brugia malayi Bromodomain containing protein 0.0891 0.931 1
Trichomonas vaginalis conserved hypothetical protein 0.0485 0.4752 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0235 0.1953 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 36.1 % Tested for the effect of compound on the adhesion of high pulmonary metastatic SACC cell line SACC-LM and platelets at 5 mg/mL ChEMBL. 11844677
Am (functional) = 16.11 % Tested in vitro for maximal rate of platelet aggregation induced by adenosine diphosphate (10 e5 mol/L) at a dose of 10 e5 mol/L in rabbit blood ChEMBL. 11844677
Am (functional) = 28.07 % Tested in vitro for the maximal rate of platelet aggregation induced by platelet activating factor (10 e-7 mol/L) at a dose of 10 e5 mol/L in rabbit blood ChEMBL. 11844677
Am (functional) = 34.15 % Tested in vitro for the maximal rate of platelet aggregation induced by platelet activating factor (10 e-7 mol/L) at a dose of 10 e6 mol/L in rabbit blood ChEMBL. 11844677
Am (functional) = 43.05 % Tested in vitro for maximal rate of platelet aggregation induced by adenosine diphosphate (10 e5 mol/L) at a dose of 10 e6 mol/L in rabbit blood ChEMBL. 11844677
Am (functional) = 50.16 % Tested in vitro for maximal rate of platelet aggregation induced by adenosine diphosphate (10 e5 mol/L) at a dose of 10 e7 mol/L in rabbit blood ChEMBL. 11844677
Am (functional) = 56.1 % Tested in vitro for the maximal rate of platelet aggregation induced by platelet activating factor (10 e-7 mol/L) at a dose of 10 e7 mol/L in rabbit blood ChEMBL. 11844677
Thrombus weight (functional) = 4.98 mg Tested for the effect of the compound on the dry thrombus weight at a dose of 5 micromol/kg in male wistar anesthetized rat ChEMBL. 11844677
Thrombus weight (functional) = 28.09 mg Tested for the effect of the compound on the wet thrombus weight at a dose of 5 micromol/kg in male wistar anesthetized rat ChEMBL. 11844677

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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