Detailed information for compound 1071521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.779 | Formula: C32H43N5O6S
  • H donors: 2 H acceptors: 7 LogP: 5.02 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(SC2CCCCC2)nc(n1)c1ccccc1)CCC(=O)O
  • InChi: 1S/C32H43N5O6S/c1-2-3-10-21-43-32(42)37-19-17-36(18-20-37)31(41)25(15-16-28(38)39)34-30(40)26-22-27(44-24-13-8-5-9-14-24)35-29(33-26)23-11-6-4-7-12-23/h4,6-7,11-12,22,24-25H,2-3,5,8-10,13-21H2,1H3,(H,34,40)(H,38,39)/t25-/m0/s1
  • InChiKey: BTDKNKMHPMAUTP-VWLOTQADSA-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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1303 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Trypanosoma brucei polo-like protein kinase 0.01 0.5278 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1303 0.247
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Schistosoma mansoni serine/threonine protein kinase 0.01 0.5278 0.5278
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1303 0.247
Echinococcus granulosus serine:threonine protein kinase PLK1 0.01 0.5278 0.5278
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1303 0.247
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1982 0.3756
Loa Loa (eye worm) inositol-1 0.0039 0.1303 0.247
Echinococcus granulosus tar DNA binding protein 0.0067 0.3128 0.3128
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1303 0.247
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3128 0.3128
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1912 0.3623
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3128 0.5927
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3128 0.3128
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3128 0.3128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1912 0.1912
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.01 0.5278 0.5278
Brugia malayi RNA binding protein 0.0067 0.3128 0.5927
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1303 0.1303
Giardia lamblia Kinase, PLK 0.01 0.5278 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1303 0.247
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3128 0.3128
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.01 0.5278 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.1303 0.1303
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1303 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1303 0.247
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.1036 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3128 0.3128
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.1036 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1303 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1912 0.1912
Schistosoma mansoni kinase 0.0051 0.2068 0.2068
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.01 0.5278 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1912 0.1912
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1912 0.1912
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3128 0.5927
Brugia malayi TAR-binding protein 0.0067 0.3128 0.5927
Loa Loa (eye worm) RNA binding protein 0.0067 0.3128 0.5927
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3128 0.5927
Brugia malayi Inositol-1 0.0039 0.1303 0.247
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.5278 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1912 0.1912
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1303 0.247
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1303 0.1303
Brugia malayi serine/threonine-protein kinase plk-2 0.01 0.5278 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.01 0.5278 1
Trichomonas vaginalis CAMK family protein kinase 0.01 0.5278 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1303 0.247
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1912 0.3623
Schistosoma mansoni inositol monophosphatase 0.0039 0.1303 0.1303
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3128 0.3128
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1912 0.1912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1912 0.1912
Onchocerca volvulus Serine\/threonine kinase homolog 0.01 0.5278 0.5
Trichomonas vaginalis CAMK family protein kinase 0.005 0.1982 0.3756
Trypanosoma cruzi polo-like protein kinase, putative 0.01 0.5278 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay in presence of 0.4% human serum albumin ChEMBL. 19796941
IC50 (functional) > 10 uM Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation by light transmission aggregometry ChEMBL. 19796941
Ki (binding) = 70 nM Binding affinity at human recombinant P2Y12 receptor expressed in CHO cells by radioligand binding assay ChEMBL. 19796941

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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