Detailed information for compound 379548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1073.2 | Formula: C56H68N10O12
  • H donors: 11 H acceptors: 12 LogP: 4.53 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)NC(=O)c1ccccc1C)Cc1c[nH]c2c1cccc2)NC(=O)Cc1ccc(cc1)O
  • InChi: 1S/C56H68N10O12/c1-4-5-20-42(61-47(68)29-36-23-25-38(67)26-24-36)52(74)60-33-48(69)62-44(30-37-32-59-41-21-12-11-19-40(37)41)54(76)63-43(22-13-14-27-58-56(78)65-51(73)39-18-10-9-15-34(39)2)53(75)64-45(31-49(70)71)55(77)66(3)46(50(57)72)28-35-16-7-6-8-17-35/h6-12,15-19,21,23-26,32,42-46,59,67H,4-5,13-14,20,22,27-31,33H2,1-3H3,(H2,57,72)(H,60,74)(H,61,68)(H,62,69)(H,63,76)(H,64,75)(H,70,71)(H2,58,65,73,78)
  • InChiKey: LVFUPYMOELYTCB-UHFFFAOYSA-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
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0074 0 0.5
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0074 0 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0185 0.2753 0.5
Brugia malayi hypothetical protein 0.0261 0.4642 0.563
Giardia lamblia Kinase, CAMK CAMKL 0.0074 0 0.5
Giardia lamblia Kinase, CAMK CAMKL 0.0074 0 0.5
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0407 0.8246 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0185 0.2753 0.5
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0074 0 0.5
Leishmania major phosphoinositide phosphatase 0.0185 0.2753 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.4642 0.563
Schistosoma mansoni kinase 0.0407 0.8246 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0074 0 0.5
Plasmodium falciparum MO15-related protein kinase 0.0074 0 0.5
Echinococcus granulosus cyclin dependent kinase 9 0.0407 0.8246 0.8246
Trypanosoma brucei protein kinase, putative 0.0074 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0407 0.8246 1
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0074 0 0.5
Giardia lamblia Kinase, CAMK CAMKL 0.0074 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0407 0.8246 1
Trichomonas vaginalis conserved hypothetical protein 0.0185 0.2753 1
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0074 0 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0407 0.8246 0.8246
Brugia malayi cyclin-dependent kinase 9 0.0407 0.8246 1
Brugia malayi sulfakinin receptor protein 0.0261 0.4642 0.563
Echinococcus multilocularis cyclin dependent kinase 9 0.0478 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.27 ug kg-1 Ability of intraperitoneally administered compound, to inhibit food intake was measured 0.5 h after feeding the rats. ChEMBL. 10882360
ED50 (functional) = 0.81 ug kg-1 Ability of intraperitoneally administered compound, to inhibit food intake was measured 3 h after feeding the rats. ChEMBL. 10882360
Ki (binding) = 0.05 nM Inhibition of [125I]-BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue ChEMBL. 10882360
Ki (binding) = 200 nM Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]-BH-CCK-8 as radioligand ChEMBL. 10882360
Ratio (binding) = 4000 CCK-A selectivity is the Ratio of CCK-B to CCK-A binding affinity ChEMBL. 10882360

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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