Detailed information for compound 213020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 750.757 | Formula: C40H41F3N2O9
  • H donors: 3 H acceptors: 5 LogP: 4.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.COCCOc1ccc(cc1)[C@@H]1N(CC(=O)NC(c2ccccc2C)c2ccccc2C)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2
  • InChi: 1S/C38H40N2O7.C2HF3O2/c1-24-8-4-6-10-29(24)36(30-11-7-5-9-25(30)2)39-34(41)22-40-21-31(27-14-17-32-33(20-27)47-23-46-32)35(38(42)43)37(40)26-12-15-28(16-13-26)45-19-18-44-3;3-2(4,5)1(6)7/h4-17,20,31,35-37H,18-19,21-23H2,1-3H3,(H,39,41)(H,42,43);(H,6,7)/t31-,35-,37+;/m1./s1
  • InChiKey: YQRLQMPNYPMVOQ-YRHLNFCOSA-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 endothelin receptor type B 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
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Onchocerca volvulus 0.0159 0.0119 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1879 0.2146 0.4821
Brugia malayi hypothetical protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Entamoeba histolytica hypothetical protein, conserved 0.0159 0.0119 0.5
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0159 0.0119 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.8544 1 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Plasmodium falciparum thrombospondin-related anonymous protein 0.0159 0.0119 0.5
Brugia malayi hypoxia-induced factor 1 0.0173 0.0136 0.0696
Loa Loa (eye worm) hypothetical protein 0.0188 0.0154 0.0784
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Schistosoma mansoni serine-rich repeat protein 0.2007 0.2297 0.5179
Echinococcus multilocularis voltage dependent calcium channel subunit 0.3886 0.4511 0.4445
Onchocerca volvulus 0.0159 0.0119 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Brugia malayi Immunoglobulin I-set domain containing protein 0.0159 0.0119 0.0609
Onchocerca volvulus 0.0159 0.0119 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3727 0.4324 1
Brugia malayi Zona pellucida-like domain containing protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.172 0.1959 1
Onchocerca volvulus 0.0159 0.0119 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0159 0.0119 0.5
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0159 0.0119 0.5
Treponema pallidum hypothetical protein 0.0159 0.0119 0.5
Entamoeba histolytica hypothetical protein 0.0159 0.0119 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) CUTiclin-Like family member 0.0159 0.0119 0.0609
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0159 0.0119 0.0609
Brugia malayi von Willebrand Factor 0.0159 0.0119 0.0609
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0159 0.0119 0.5
Onchocerca volvulus 0.0159 0.0119 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0159 0.0119 0.5
Onchocerca volvulus 0.0159 0.0119 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Onchocerca volvulus 0.0159 0.0119 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0173 0.0136 0.0696
Toxoplasma gondii microneme protein MIC2 0.0159 0.0119 0.5
Treponema pallidum 76K protein 0.0159 0.0119 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Echinococcus granulosus voltage dependent calcium channel subunit 0.3886 0.4511 0.4445
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0159 0.0119 0.5
Loa Loa (eye worm) CUTiclin family member 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Schistosoma mansoni hypothetical protein 0.2007 0.2297 0.5179
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0159 0.0119 0.0609
Entamoeba histolytica elongation factor-2 kinase, putative 0.0159 0.0119 0.5
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0159 0.0119 0.0609
Plasmodium vivax thrombospondin-related anonymous protein 0.0159 0.0119 0.5
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Brugia malayi Cache domain containing protein 0.172 0.1959 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Brugia malayi von Willebrand factor type A domain containing protein 0.0159 0.0119 0.0609
Entamoeba histolytica hypothetical protein, conserved 0.0159 0.0119 0.5
Brugia malayi Zona pellucida-like domain containing protein 0.0159 0.0119 0.0609
Loa Loa (eye worm) hypothetical protein 0.0159 0.0119 0.0609
Brugia malayi hypothetical protein 0.0188 0.0154 0.0784
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0159 0.0119 0.5
Plasmodium vivax hypothetical protein, conserved 0.0159 0.0119 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.2 ug hr ml-1 Total drug exposure of the compound (5 mg/kg) when administered orally ChEMBL. 10479299
AUC (ADMET) = 2.5 ug hr ml-1 Total drug exposure of the compound (5 mg/kg) when administered intravenously ChEMBL. 10479299
F (ADMET) = 8 % Oral bioavailability ChEMBL. 10479299
IC50 (binding) = 1.7 nM Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor ChEMBL. 10479299
IC50 (binding) = 1.7 nM Binding ability determined by the displacement of [125 I]ET-3 from the human Endothelin B receptor ChEMBL. 10479299
IC50 (binding) = 20560 nM Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor ChEMBL. 10479299
IC50 (binding) = 20560 nM Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor ChEMBL. 10479299
IC50 (binding) = 27014 nM Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor ChEMBL. 10479299
IC50 (binding) = 27014 nM Binding ability determined by the displacement of [125I]-ET-1 from the human endothelin A receptor ChEMBL. 10479299
Ratio (binding) = 12094 Ratio of binding affinity towards human endothelin receptor type A to human endothelin receptor type B (hETA to hETB) ChEMBL. 10479299
Ratio (binding) = 15980 Ratio of binding affinity towards human endothelin receptor type A to human endothelin receptor type B (hETA to hETB) ChEMBL. 10479299
T1/2 (ADMET) = 0.55 hr Half life of the compound (5 mg/kg) when administered orally ChEMBL. 10479299
T1/2 (ADMET) = 2.9 hr Half life of the compound (5 mg/kg) when administered intravenously ChEMBL. 10479299

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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