Detailed information for compound 945755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.93 | Formula: C19H24ClN3O4S
  • H donors: 3 H acceptors: 4 LogP: 3.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCC1c1cc(=O)nc([nH]1)Nc1ccc(c(c1O)S(=O)(=O)C(C)C)Cl
  • InChi: 1S/C19H24ClN3O4S/c1-10(2)28(26,27)18-13(20)7-8-14(17(18)25)21-19-22-15(9-16(24)23-19)12-6-4-5-11(12)3/h7-12,25H,4-6H2,1-3H3,(H2,21,22,23,24)
  • InChiKey: OJYVDVJJTVJQMP-UHFFFAOYSA-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 chemokine (C-X-C motif) receptor 2 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
Brugia malayi N-terminal motif family protein 0.0196 0.273 0.331
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0082 0.0788 0.0788
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0245 0.3571 0.3571
Loa Loa (eye worm) hypothetical protein 0.0193 0.2674 0.3029
Schistosoma mansoni hypothetical protein 0.0082 0.0788 0.0788
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0082 0.0788 0.0955
Leishmania major phosphatidylinositol 3-kinase, putative 0.0071 0.0609 0.5
Echinococcus multilocularis Zinc finger, PHD finger 0.0071 0.0609 0.0609
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0071 0.0609 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0205 0.2878 0.3489
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0438 0.6848 0.8302
Loa Loa (eye worm) MH2 domain-containing protein 0.052 0.8249 0.9341
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0185 0.2548 0.3089
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.014 0.1778 0.1874
Brugia malayi TAR-binding protein 0.0205 0.2878 0.3489
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0438 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0788 0.0892
Schistosoma mansoni hypothetical protein 0.0082 0.0788 0.0788
Echinococcus multilocularis GPCR, family 2 0.0082 0.0788 0.0788
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0071 0.0609 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0258 0.3793 0.4598
Schistosoma mansoni tar DNA-binding protein 0.0205 0.2878 0.2878
Schistosoma mansoni tar DNA-binding protein 0.0205 0.2878 0.2878
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0071 0.0609 0.5
Brugia malayi Latrophilin receptor protein 2 0.0082 0.0788 0.0955
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0205 0.2878 0.3259
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0071 0.0609 0.0609
Loa Loa (eye worm) TAR-binding protein 0.0205 0.2878 0.3259
Schistosoma mansoni hypothetical protein 0.0177 0.2402 0.2402
Loa Loa (eye worm) RNA binding protein 0.0205 0.2878 0.3259
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.014 0.1778 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0264 0.3886 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.014 0.1778 0.1874
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0071 0.0609 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0623 1 1
Echinococcus multilocularis tar DNA binding protein 0.0205 0.2878 0.2878
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0438 0.6848 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0258 0.3793 0.4598
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0071 0.0609 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0438 0.6848 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.014 0.1778 0.1874
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0245 0.3571 0.3571
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0258 0.3793 0.4295
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.014 0.1778 0.1874
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.014 0.1778 0.1874
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0071 0.0609 0.0689
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0082 0.0788 0.0788
Loa Loa (eye worm) transcription factor SMAD2 0.052 0.8249 0.9341
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0177 0.2402 0.2873
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0422 0.6573 0.9559
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.014 0.1778 0.1778
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0623 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0369 0.5679 0.8126
Brugia malayi latrophilin 2 splice variant baaae 0.0177 0.2402 0.2912
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0082 0.0788 0.0788
Echinococcus granulosus tar DNA binding protein 0.0205 0.2878 0.2878
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0071 0.0609 0.0609
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0333 0.5056 0.7127
Loa Loa (eye worm) hypothetical protein 0.0245 0.3571 0.4044
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0245 0.3571 0.4329
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0071 0.0609 0.0609
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0333 0.5056 0.7127
Brugia malayi MH2 domain containing protein 0.052 0.8249 1
Schistosoma mansoni tar DNA-binding protein 0.0205 0.2878 0.2878
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0438 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.273 0.3092
Schistosoma mansoni tar DNA-binding protein 0.0205 0.2878 0.2878
Schistosoma mansoni tar DNA-binding protein 0.0205 0.2878 0.2878
Loa Loa (eye worm) hypothetical protein 0.0177 0.2402 0.272
Loa Loa (eye worm) latrophilin receptor protein 2 0.0082 0.0788 0.0892
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0071 0.0609 0.0609
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0071 0.0609 0.0738
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.014 0.1778 0.2155
Loa Loa (eye worm) phosphatidylinositol 3 0.0124 0.1503 0.1702
Entamoeba histolytica hypothetical protein 0.0369 0.5679 0.8126
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0438 0.6848 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0196 0.273 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.3793 0.4295
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0071 0.0609 0.0609
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0082 0.0788 0.0788
Echinococcus granulosus GPCR family 2 0.0082 0.0788 0.0788
Loa Loa (eye worm) phosphatidylinositol 3 0.0554 0.8831 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0438 0.6848 1
Schistosoma mansoni hypothetical protein 0.0082 0.0788 0.0788
Schistosoma mansoni hypothetical protein 0.0082 0.0788 0.0788
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.014 0.1778 0.1874
Brugia malayi RNA binding protein 0.0205 0.2878 0.3489
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0124 0.1503 0.1432

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.5 Antagonist activity at CXCR2 (unknown origin) by beta-arrestin assay ChEMBL. 25455491

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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