Detailed information for compound 26701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.67 | Formula: C33H38FN3O5
  • H donors: 4 H acceptors: 4 LogP: 5.42 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC(NC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccc(cc1)F
  • InChi: 1S/C33H38FN3O5/c1-33(17-24-18-35-28-5-3-2-4-27(24)28,31(40)36-26(16-29(38)39)15-19-6-8-25(34)9-7-19)37-32(41)42-30-22-11-20-10-21(13-22)14-23(30)12-20/h2-9,18,20-23,26,30,35H,10-17H2,1H3,(H,36,40)(H,37,41)(H,38,39)/t20?,21?,22?,23?,26?,30?,33-/m0/s1
  • InChiKey: UZOOGOCMUARFDV-KEZCGYQASA-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 granulosus suppression of tumorigenicity 18 protein 0.0158 0.0846 0.142
Brugia malayi CHD4 protein 0.0044 0.0019 0.0037
Echinococcus multilocularis histone acetyltransferase MYST2 0.0158 0.0846 0.142
Loa Loa (eye worm) mbt repeat family protein 0.0455 0.3017 0.58
Schistosoma mansoni sex comb on midleg homolog 0.0437 0.2888 0.2888
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0188 0.1066 0.1789
Schistosoma mansoni sex comb on midleg homolog 0.0437 0.2888 0.2888
Schistosoma mansoni myelin transcription factor 1 myt1 0.0158 0.0846 0.0846
Brugia malayi jmjC domain containing protein 0.0225 0.1341 0.2584
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0633 0.4319 0.4319
Echinococcus granulosus chromobox protein 2 0.0324 0.2063 0.3462
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0538 0.3627 0.6087
Loa Loa (eye worm) hypothetical protein 0.0158 0.0846 0.16
Echinococcus granulosus histone acetyltransferase myst3 0.0067 0.0184 0.0309
Echinococcus granulosus histone acetyltransferase MYST2 0.0158 0.0846 0.142
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0044 0.0019 0.0032
Echinococcus multilocularis chromobox protein 2 0.0324 0.2063 0.3462
Toxoplasma gondii PLU-1 family protein 0.0072 0.0222 1
Brugia malayi mbt repeat family protein 0.0752 0.5188 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0127 0.0626 0.1051
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0158 0.0846 0.1631
Loa Loa (eye worm) jmjC domain-containing protein 0.0225 0.1341 0.2556
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0188 0.1066 0.1789
Loa Loa (eye worm) hypothetical protein 0.0261 0.1603 0.3065
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0053 0.0083 0.3694
Echinococcus multilocularis histone acetyltransferase myst3 0.0067 0.0184 0.0309
Brugia malayi hypothetical protein 0.0261 0.1603 0.309
Loa Loa (eye worm) MBCTL1 0.0158 0.0846 0.16
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0857 0.5958 1
Echinococcus granulosus lysine specific demethylase 5A 0.0153 0.0813 0.1364
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0538 0.3627 0.6087
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0044 0.0019 0.0019
Brugia malayi sulfakinin receptor protein 0.0261 0.1603 0.309
Plasmodium falciparum JmjC domain-containing protein, putative 0.0048 0.0044 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0153 0.0813 0.0813
Schistosoma mansoni chromobox protein 0.0324 0.2063 0.2063
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0752 0.5188 1
Plasmodium vivax JmjC domain containing protein 0.0048 0.0044 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0153 0.0813 0.0813
Echinococcus multilocularis polycomb protein SCMH1 0.0437 0.2888 0.4846
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0158 0.0846 0.142
Schistosoma mansoni phd finger protein 0.0067 0.0184 0.0184
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0044 0.0019 0.0032
Brugia malayi mbt repeat family protein 0.0455 0.3017 0.5816
Echinococcus granulosus polycomb protein SCMH1 0.0437 0.2888 0.4846
Schistosoma mansoni hypothetical protein 0.0538 0.3627 0.3627
Echinococcus multilocularis SAM and MBT domain containing protein 0.0633 0.4319 0.7248
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0857 0.5958 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0633 0.4319 0.7248
Loa Loa (eye worm) hypothetical protein 0.0752 0.5188 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 nM Compound was evaluated for calcium mobilization in Jurkat cells; Not determined ChEMBL. 10866391
IC50 (binding) = 0.083 nM Binding affinity towards Cholecystokinin type B receptor in mouse cortex membrane ChEMBL. 10866391
IC50 (binding) = 75 nM Compound was evaluated for the binding affinity towards rat pancreatic Cholecystokinin type A receptor ChEMBL. 10866391

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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