Detailed information for compound 412952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.289 | Formula: C16H15BrFN5O3S
  • H donors: 3 H acceptors: 4 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(\Nc1ccccc1Br)/Nc1ccc(c(c1O)S(=O)(=O)N(C)C)F
  • InChi: 1S/C16H15BrFN5O3S/c1-23(2)27(25,26)15-11(18)7-8-13(14(15)24)22-16(20-9-19)21-12-6-4-3-5-10(12)17/h3-8,24H,1-2H3,(H2,20,21,22)
  • InChiKey: OTUJIXWHVZRCBM-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
Homo sapiens chemokine (C-X-C motif) receptor 1 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
Loa Loa (eye worm) cytochrome P450 family protein 0.0154 1 1
Trypanosoma cruzi cytochrome P450, putative 0.005 0.2756 1
Trypanosoma brucei cytochrome P450, putative 0.005 0.2756 1
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Brugia malayi Cytochrome P450 family protein 0.005 0.2756 0.2756
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.1969 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0031 0.1404 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0031 0.1404 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.1612 0.1612
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0031 0.1404 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1791 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0011 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.1969 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0031 0.1404 0.5
Echinococcus multilocularis 0.0031 0.1404 0.7128
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0031 0.1404 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.2218 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0031 0.1404 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0031 0.1404 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0615 0.0615
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0031 0.1404 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.2756 0.2756
Loa Loa (eye worm) cytochrome P450 0.0031 0.1404 0.1404
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.005 0.2756 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0047 0.0047
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0031 0.1404 0.5
Schistosoma mansoni cytochrome P450 0.0031 0.1404 0.6329
Brugia malayi Cytochrome P450 family protein 0.005 0.2756 0.2756
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Leishmania major cytochrome p450-like protein 0.005 0.2756 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1791 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0047 0.024
Brugia malayi Cytochrome P450 family protein 0.0031 0.1404 0.1404
Echinococcus granulosus cytochrome P450 2K1 0.0031 0.1404 0.7128
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0031 0.1404 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0047 0.024
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0047 0.0214
Mycobacterium leprae Conserved hypothetical protein 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0031 0.1404 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0031 0.1404 0.5
Loa Loa (eye worm) CYP4Cod1 0.005 0.2756 0.2756
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0047 0.0047
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0047 0.0214
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0047 0.024
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0031 0.1404 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.1969 0.1969
Loa Loa (eye worm) cytochrome P450 family protein 0.005 0.2756 0.2756
Brugia malayi cytochrome P450 0.0031 0.1404 0.1404
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0031 0.1404 0.5
Mycobacterium leprae putative cytochrome p450 0.0031 0.1404 0.5
Trypanosoma cruzi cytochrome P450, putative 0.005 0.2756 1
Schistosoma mansoni hypothetical protein 0.0031 0.1404 0.6329
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0011 0 0.5
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.2218 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0031 0.1404 0.5
Onchocerca volvulus 0.0011 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0047 0.024
Toxoplasma gondii cytochrome p450 superfamily protein 0.0031 0.1404 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0031 0.1404 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.1969 0.1969

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Displacement of [125I]IL8 from CXCR2 expressed in CHO cells ChEMBL. 16934456
IC50 (binding) = 192 nM Displacement of [125I]IL8 from CXCR1 expressed in CHO cells ChEMBL. 16934456

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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