Detailed information for compound 68609

Basic information

Technical information
  • TDR Targets ID: 68609
  • Name: sodium 3-[4-[(4-chlorophenyl)sulfonylamino]bu tyl]-6-propan-2-ylazulene-1-sulfonate
  • MW: 518.021 | Formula: C23H25ClNNaO5S2
  • H donors: 1 H acceptors: 5 LogP: 4.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)S(=O)(=O)NCCCCc1cc(c2c1ccc(cc2)C(C)C)S(=O)(=O)[O-].[Na+]
  • InChi: 1S/C23H26ClNO5S2.Na/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20;/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30);/q;+1/p-1
  • InChiKey: QIBQVFYOTMPEIP-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • sodium 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-isopropyl-azulene-1-sulfonate
  • sodium 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-isopropyl-1-azulenesulfonate
  • sodium 3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-yl-azulene-1-sulfonate
  • 6-isopropyl-3-(4-(4-chlorobenzenesulfonylamino)butyl)azulene-1-sulfonic acid sodium salt
  • 129648-96-0
  • 1-Azulenesulfonic acid, 3-(4-(((4-chlorophenyl)sulfonyl)amino)butyl)-6-(1-methylethyl)-, monosodium salt
  • 3-(4-(((4-Chlorophenyl)sulfonyl)amino)butyl)-6-(1-methylethyl)-1-azulenesulfonic acid monosodium salt
  • KT 2-962
  • KT2 962

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thromboxane A2 receptor Starlite/ChEMBL No 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
Schistosoma mansoni opsin-like receptor Thromboxane A2 receptor   341 aa 313 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Alpha-L-fucosidase family protein 0.0679 0 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0856 1 0.5
Schistosoma mansoni alpha-l-fucosidase 0.0679 0 0.5
Loa Loa (eye worm) alpha-L-fucosidase 0.0679 0 0.5
Mycobacterium ulcerans alpha-L-fucosidase 0.0856 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Agonist activity (functional) = 0 Compound was tested for agonist activity on rabbit aorta ChEMBL. 8464032
Agonist activity (functional) = 0 Compound was tested for agonist activity on rabbit PRP ChEMBL. 8464032
IC50 (functional) = 0.0000000009 M Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M) ChEMBL. No reference
IC50 (functional) = 0.0000000009 M Inhibition of U-46619 (3x10E-8 M) induced contraction in rat thoracic aorta ChEMBL. 8464032
IC50 (functional) = 0.0000000009 M Tested for antagonistic activity on isolated rat thoracic aorta (thromboxane A2 receptor) precontracted by U-46619 (3 x 10 e-8 M) ChEMBL. No reference
IC50 (functional) = 0.000000014 M Displacement of specific binding of [3H]-SQ-29,548 to rabbit gel-filtered platelets ChEMBL. 8464032
IC50 (functional) = 0.000000023 M Tested for the concentration that causes 50% relaxation when contraction in rabbit aorta was induced by 3 x 10 E -8 M of U-46619. ChEMBL. 2144025
IC50 (functional) = 0.000000023 M Compound was tested for the inhibition U-46619 (3 x10 E -8 M) induced vasular contraction (TXA2 tao receptor) in rabbit thoracic aorta ChEMBL. 8464032
IC50 (functional) = 0.0000087 M Tested for the concentration that cause 50% inhibition of the maximum aggregation with rabbit platelet-rich plasma induced by 2.5 x 10 E -6 M of U-46619 ChEMBL. 2144025
IC50 (functional) = 0.0000087 M Tested for 50% maximal aggregation of rabbit platelet-rich plasma induced by 4 x 10 e-6 M U-46619 ChEMBL. No reference
IC50 (functional) = 0.0000087 M Compound was tested for the inhibition U-46619 (3 x10 E -8 M) induced platelet aggregation (TXA2 alpha receptor) in rabbit platelet rich plasma ChEMBL. 8464032
IC50 (functional) > 0.0001 M Effect on TXB2 formation of human platelets ChEMBL. 8464032
IC50 (functional) > 0.0001 M Effect on TXB2 formation of human platelets ChEMBL. 8464032
Selectivity index (functional) = 378 Selectivity index for the TXA2 t-receptor was the difference between the IC50 values in the aggregation and contraction assay ChEMBL. 8464032
Selectivity index (functional) = 378 Selectivity index is the difference between the IC50 values in the aggregation and contraction assays ChEMBL. 2144025
Selectivity index (functional) = 378 Selectivity index for the TXA2 t-receptor was the difference between the IC50 values in the aggregation and contraction assay ChEMBL. 8464032

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

2 literature references were collected for this gene.

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