Detailed information for compound 37881

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.616 | Formula: C27H30N4O5S
  • H donors: 1 H acceptors: 5 LogP: 4.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc(ccc1c1ccccc1S(=O)(=O)Nc1noc(c1C)C)c1ncco1)C(=O)CC(C)(C)C
  • InChi: 1S/C27H30N4O5S/c1-17-18(2)36-29-25(17)30-37(33,34)23-10-8-7-9-21(23)20-12-11-19(26-28-13-14-35-26)15-22(20)31(6)24(32)16-27(3,4)5/h7-15H,16H2,1-6H3,(H,29,30)
  • InChiKey: AXFKGEZDVMCYEO-UHFFFAOYSA-N  

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
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.2002 0.0976 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4267 1 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.2002 0.0976 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.4267 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.2002 0.0976 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4267 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.4267 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.2002 0.0976 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.4267 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.4267 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4267 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.4267 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.4267 1 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 41.5 uM hr Area under curve at oral dose of 25 umol/kg in monkey ChEMBL. 12502366
AUC (ADMET) = 161 uM hr Area under curve at intravenous dose of 25 umol/kg in monkey ChEMBL. 12502366
Cl (ADMET) = 2.7 ml min-1 kg-1 Tested for plasma clearance at intravenous dose of 25 umol/kg in monkey ChEMBL. 12502366
Cl (ADMET) = 5.4 ml min-1 kg-1 Tested for plasma clearance at intravenous dose of 10 micromol/kg in rat ChEMBL. 12502366
Cmax (ADMET) = 16.1 uM Cmax value of the compound at oral dose of 25 umol/kg in monkey ChEMBL. 12502366
Cmax (ADMET) = 28 uM C max value of the compound at oral dose of 10 umol/kg in rat ChEMBL. 12502366
F (ADMET) = 26 % Percent oral bioavailability of the compound at dose of 25 umol/kg in monkey ChEMBL. 12502366
F (ADMET) = 100 % Oral bioavailability in rat (dose 10 microM/kg) ChEMBL. 12502366
KB (functional) = 1 nM In vitro inhibition of ET-1 induced contractions in rabbit carotid artery rings ChEMBL. 12502366
Ki (binding) = 0.01 nM Inhibitory activity against human endothelin A receptor expressed in CHO cells ChEMBL. 12502366
Ki (binding) = 0.01 nM Inhibitory activity against human endothelin A receptor expressed in CHO cells ChEMBL. 12502366
Ki (binding) = 810 nM Inhibitory activity against human endothelin B receptor expressed in CHO cells ChEMBL. 12502366
Ki (binding) = 810 nM Inhibitory activity against human endothelin B receptor expressed in CHO cells ChEMBL. 12502366
MRT (ADMET) = 1.6 hr MRT value of the compound was calculated in monkey ChEMBL. 12502366
T max (ADMET) = 0.4 hr T max value of the compound at oral dose of 10 umol/kg in rat ChEMBL. 12502366
T max (ADMET) = 1.2 hr T max value of the compound at oral dose of 25 umol/kg in monkey ChEMBL. 12502366
T1/2 (ADMET) = 3.4 hr Half life of the compound was determined in rat ChEMBL. 12502366
T1/2 (ADMET) = 14 hr Half life of the compound was determined in monkey at intravenous dose of 25 umol/kg ChEMBL. 12502366
T1/2 (ADMET) = 17 hr Half life of the compound was determined in monkey at oral dose of 25 umol/kg ChEMBL. 12502366
Vss (ADMET) = 0.25 l kg-1 Tested for volume distribution at intravenous dose of 25 umol/kg in monkey ChEMBL. 12502366
Vss (ADMET) = 1.1 l kg-1 Tested for volume distribution at intravenous dose of 10 micromol/kg in rat ChEMBL. 12502366

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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