Detailed information for compound 256256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.46 | Formula: C23H25LiN2O6S
  • H donors: 1 H acceptors: 5 LogP: 5.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)COc1cccc(c1c1ccc(cc1)CC(C)C)S(=O)(=O)Nc1onc(c1C)C.[Li+]
  • InChi: 1S/C23H26N2O6S.Li/c1-14(2)12-17-8-10-18(11-9-17)22-19(30-13-21(26)27)6-5-7-20(22)32(28,29)25-23-15(3)16(4)24-31-23;/h5-11,14,25H,12-13H2,1-4H3,(H,26,27);/q;+1/p-1
  • InChiKey: FBLYWBXYVRVGBE-UHFFFAOYSA-M  


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
Rattus norvegicus Endothelin receptor ET-B Starlite/ChEMBL References
Rattus norvegicus Endothelin receptor ET-A 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Onchocerca volvulus Endothelin receptor ET-B   442 aa 445 aa 20.9 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0037 0.0348 0.033
Mycobacterium ulcerans lipase LipD 0.0037 0.0348 0.5
Onchocerca volvulus 0.0031 0.0053 0.0034
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.1511 0.1735
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0348 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0053 0.0034
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0053 0.0034
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0053 0.0116
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0348 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0314 0.0689
Loa Loa (eye worm) hypothetical protein 0.0126 0.4558 0.5279
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0348 0.0725
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0348 0.0334
Schistosoma mansoni peptidylglycine monooxygenase 0.0126 0.4558 0.461
Schistosoma mansoni jumonji domain containing protein 0.0078 0.2263 0.2279
Leishmania major hypothetical protein, conserved 0.0037 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Brugia malayi beta-lactamase family protein 0.0037 0.0348 0.0383
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0235 0.9671 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0053 0.0034
Loa Loa (eye worm) hypothetical protein 0.0051 0.102 0.1164
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0126 0.4558 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0053 0.0074
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0314 0.0299
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0053 0.0034
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0348 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.0348 0.5
Brugia malayi Pre-SET motif family protein 0.0031 0.0053 0.0039
Loa Loa (eye worm) beta-lactamase 0.0037 0.0348 0.0383
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0348 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0.0053 0.1018
Brugia malayi jmjC domain containing protein 0.0098 0.3206 0.3706
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.8618 1
Onchocerca volvulus 0.0037 0.0348 0.033
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0314 0.0299
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0348 0.0383
Onchocerca volvulus 0.0037 0.0348 0.033
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0126 0.4558 0.461
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.3206 0.7021
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0348 0.0383
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0568 0.1246
Loa Loa (eye worm) hypothetical protein 0.0031 0.0053 0.0039
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0064 0.1633 0.1876
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0062 0.1544 0.1773
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0314 0.0649
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0348 0.0764
Brugia malayi jmjC domain containing protein 0.0036 0.0314 0.0343
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0348 0.0334
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.3206 0.7034
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0314 0.0343
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Toxoplasma gondii ABC1 family protein 0.0037 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.4558 0.5279
Loa Loa (eye worm) hypothetical protein 0.0037 0.0348 0.0383
Giardia lamblia PHD finger protein 15 0.003 0.0019 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0053 0.1018
Brugia malayi Pre-SET motif family protein 0.0213 0.8618 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0348 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0568 0.1209
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0126 0.4558 0.5279
Schistosoma mansoni dopamine-beta-monooxygenase 0.0239 0.9865 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0348 0.5
Brugia malayi beta-lactamase family protein 0.0037 0.0348 0.0383
Mycobacterium leprae Probable lipase LipE 0.0037 0.0348 0.5
Mycobacterium ulcerans beta-lactamase 0.0037 0.0348 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0126 0.4558 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0126 0.4558 0.5279
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0019 0.0042
Trichomonas vaginalis set domain proteins, putative 0.0242 1 1
Echinococcus granulosus peregrin 0.003 0.0019 0.0042
Brugia malayi beta-lactamase 0.0037 0.0348 0.0383
Plasmodium falciparum phd finger protein, putative 0.003 0.0019 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0053 0.0074

Activities

Activity type Activity value Assay description Source Reference
KB (binding) = 0.74 uM Ability of the compound to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
Kb (binding) = 0.74 uM Ability of the compound to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay. ChEMBL. 9857090
Ki (binding) = 0.042 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 0.042 uM Ability of the compound to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor ChEMBL. 9857090
Ki (binding) = 4 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090
Ki (binding) = 4 uM Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor) ChEMBL. 9857090

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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