Detailed information for compound 505769

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.509 | Formula: C20H25N5O4S
  • H donors: 3 H acceptors: 5 LogP: 4.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+]1N=C(C(=N1)Nc1cccc(c1O)C(=O)N(C)C)N[C@H](C(C)(C)C)c1ccco1
  • InChi: 1S/C20H25N5O4S/c1-20(2,3)16(14-10-7-11-29-14)22-18-17(23-30(28)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-,30?/m0/s1
  • InChiKey: PISGUALHIYOOTC-XSTXYMSBSA-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 1 Starlite/ChEMBL References
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
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.5735 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3338 0.481
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.2313 0.2313
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.2884 0.5029
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.242 0.4221
Schistosoma mansoni kinase 0.005 0.2208 0.2365
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.242 0.0847
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.242 0.4221
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.242 0.0847
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3338 0.481
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.5735 0.5735
Brugia malayi Cytochrome P450 family protein 0.0031 0.0783 0.0783
Loa Loa (eye worm) RNA binding protein 0.0065 0.3338 0.3338
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Trypanosoma brucei protein kinase, putative 0.0053 0.242 0.4221
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.2884 0.3828
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.5735 0.5735
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.242 0.4221
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.242 0.4221
Giardia lamblia Kinase, PLK 0.0098 0.5735 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1116 0.1116
Brugia malayi MAP kinase sur-1 0.0053 0.242 0.242
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.242 0.2824
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0783 0.0783
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.5735 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.2884 0.5
Brugia malayi TAR-binding protein 0.0065 0.3338 0.3338
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3338 0.481
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.3338 0.3338
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.2884 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.5735 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.2313 0.2313
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1116 0.1116
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3338 0.481
Echinococcus granulosus tar DNA binding protein 0.0065 0.3338 0.2768
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.2884 0.1398
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.242 0.4221
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3338 0.481
Loa Loa (eye worm) TAR-binding protein 0.0065 0.3338 0.3338
Loa Loa (eye worm) hypothetical protein 0.0156 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2313 0.2313
Brugia malayi RNA binding protein 0.0065 0.3338 0.3338
Echinococcus multilocularis tar DNA binding protein 0.0065 0.3338 0.2768
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.3338 0.3338
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.2884 0.2884
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.5735 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.2591 0.2591
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.5735 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.242 0.0847
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.5735 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.242 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.5735 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.242 0.242
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.2884 0.1398
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.242 0.4221
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.2313 0.2313
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.242 0.4221
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.2884 1
Trypanosoma brucei polo-like protein kinase 0.0098 0.5735 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.242 0.0847
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1
Onchocerca volvulus 0.0156 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.5735 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.008 uM Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of GROalpha-mediated myeloperoxidase release ChEMBL. 18006311
IC50 (functional) = 0.008 uM Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of GROalpha-mediated myeloperoxidase release ChEMBL. 18006311
IC50 (functional) = 0.02 uM Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of IL8-mediated myeloperoxidase release ChEMBL. 18006311
IC50 (functional) = 0.02 uM Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of IL8-mediated myeloperoxidase release ChEMBL. 18006311
Ki (binding) = 2.3 nM Binding affinity to CXCR2 (unknown origin) ChEMBL. 18006311
Ki (binding) = 2.3 nM Binding affinity to CXCR2 (unknown origin) ChEMBL. 18006311
Ki (binding) = 21 nM Binding affinity to CXCR1 (unknown origin) ChEMBL. 18006311
Ki (binding) = 21 nM Binding affinity to CXCR1 (unknown origin) ChEMBL. 18006311

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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