Detailed information for compound 935465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.214 | Formula: C18H16BN3O3S
  • H donors: 3 H acceptors: 5 LogP: 1.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(nc1)SCc1ccccc1B(O)O)Nc1ccncc1
  • InChi: 1S/C18H16BN3O3S/c23-18(22-15-7-9-20-10-8-15)13-5-6-17(21-11-13)26-12-14-3-1-2-4-16(14)19(24)25/h1-11,24-25H,12H2,(H,20,22,23)
  • InChiKey: BQLBYOUBHCSEKH-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
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0081 0.1931 1
Trichomonas vaginalis DNA helicase recq, putative 0.0121 0.333 0.6699
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0149 0.4298 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0149 0.4298 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0149 0.4298 1
Echinococcus multilocularis bloom syndrome protein 0.0121 0.333 0.719
Schistosoma mansoni DNA helicase recq5 0.005 0.0854 0.1986
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0082 0.1964 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0149 0.4298 1
Entamoeba histolytica recQ family helicase, putative 0.0065 0.1366 0.3178
Schistosoma mansoni hypothetical protein 0.0149 0.4298 1
Giardia lamblia Rrm3p helicase 0.0149 0.4298 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0149 0.4298 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0096 0.2443 0.5684
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.005 0.0854 0.4422
Loa Loa (eye worm) DEAH box polypeptide 35 0.0033 0.0257 0.00000000073679
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0107 0.2818 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0149 0.4298 1
Loa Loa (eye worm) RecQ helicase 0.0121 0.333 0.3154
Echinococcus granulosus bloom syndrome protein 0.0121 0.333 0.719
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0149 0.4298 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0149 0.4298 1
Trichomonas vaginalis conserved hypothetical protein 0.0149 0.4298 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0854 0.0612
Trichomonas vaginalis DNA helicase recq1, putative 0.0121 0.333 0.6699
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.005 0.0854 0.1942
Entamoeba histolytica hypothetical protein, conserved 0.0149 0.4298 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0149 0.4298 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.005 0.0854 0.4422
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0149 0.4298 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.005 0.0854 0.1942
Schistosoma mansoni DNA helicase recq1 0.005 0.0854 0.1986
Loa Loa (eye worm) ATP-dependent DNA helicase 0.005 0.0854 0.0612
Brugia malayi Bloom's syndrome protein homolog 0.0121 0.333 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 520 nM BindingDB_Patents: In Vitro Inhibition Assay. An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well). ChEMBL. No reference
IC50 (binding) = 520 nM BindingDB_Patents: In Vitro Inhibition Assay. An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well). ChEMBL. No reference
IC50 (binding) = 0.52 uM Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay ChEMBL. 25254640

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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