Detailed information for compound 1641178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.765 | Formula: C34H46N6O7
  • H donors: 2 H acceptors: 7 LogP: 2.73 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(cc(n1)c1ccccc1)N1CC[C@@H](C1)C(=O)N(C)C)CCC(=O)O
  • InChi: 1S/C34H46N6O7/c1-4-5-9-20-47-34(46)39-18-16-38(17-19-39)33(45)27(12-13-30(41)42)36-31(43)29-22-26(21-28(35-29)24-10-7-6-8-11-24)40-15-14-25(23-40)32(44)37(2)3/h6-8,10-11,21-22,25,27H,4-5,9,12-20,23H2,1-3H3,(H,36,43)(H,41,42)/t25-,27-/m0/s1
  • InChiKey: ZZEDQWXGHNPZLK-BDYUSTAISA-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 purinergic receptor P2Y, G-protein coupled, 12 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
Brugia malayi jmjC domain containing protein 0.0066 0.0137 0.1458
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0003 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0003 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.0137 0.0474
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0137 0.0137
Mycobacterium ulcerans beta-lactamase 0.0036 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1439 0.6148 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0943 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0066 0.0137 0.0474
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.2833 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0071 0.0748
Leishmania major hypothetical protein, conserved 0.0036 0.0003 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0003 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Schistosoma mansoni jumonji domain containing protein 0.0066 0.0137 0.0137
Mycobacterium leprae Probable lipase LipE 0.0036 0.0003 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0843 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0003 0.0036
Onchocerca volvulus Huntingtin homolog 0.025 0.0943 1
Onchocerca volvulus Huntingtin homolog 0.025 0.0943 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.088 0.37 0.3698
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0003 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0071 0.0748
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Brugia malayi beta-lactamase family protein 0.0036 0.0003 0.0036
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0137 0.1458
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0003 0.0003
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.2318 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0071 0.0748
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0003 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.2833 0.2833
Loa Loa (eye worm) hypothetical protein 0.025 0.0943 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0137 0.0137
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.2318 1 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0003 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.0137 0.0474
Brugia malayi beta-lactamase family protein 0.0036 0.0003 0.0036
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Brugia malayi jmjC domain containing protein 0.0066 0.0137 0.1458
Loa Loa (eye worm) hypothetical protein 0.0036 0.0003 0.0036
Toxoplasma gondii cathepsin CPC1 0.2318 1 1
Brugia malayi hypothetical protein 0.025 0.0943 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.0003 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.2318 1 1
Brugia malayi beta-lactamase 0.0036 0.0003 0.0036
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0003 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0066 0.0137 0.0474
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.2318 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.2318 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0003 0.0003
Toxoplasma gondii cathepsin CPC2 0.088 0.37 0.3698
Echinococcus granulosus microtubule associated protein 2 0.0682 0.2833 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0003 0.0036
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0003 0.0036
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.2318 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0071 0.0748

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 26 nM Inhibition of human P2Y12 receptor expressed in CHO cells ChEMBL. 20097563

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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