Detailed information for compound 107640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.56 | Formula: C22H19N7O5S2
  • H donors: 2 H acceptors: 6 LogP: 1.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc2c(c1)ccnc2
  • InChi: 1S/C22H19N7O5S2/c1-34-27-15(14-10-36-22(23)25-14)18(30)26-16-19(31)29-17(21(32)33)13(9-35-20(16)29)8-28-5-3-11-6-24-4-2-12(11)7-28/h2-7,10,16,20H,8-9H2,1H3,(H3-,23,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1
  • InChiKey: KGMBPOLMLXHCQU-VLMZJYNESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0012 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.1538 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.9185 0.9185
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0012 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0012 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0012 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0012 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0578 0.3756
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0012 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.1538 1
Schistosoma mansoni thyroid hormone receptor 0.0134 1 1
Mycobacterium leprae putative cytochrome p450 0.0012 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.1538 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.9185 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0012 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0012 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0031 0.1538 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0012 0 0.5
Leishmania major cytochrome p450-like protein 0.0031 0.1538 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0012 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0134 1 1
Loa Loa (eye worm) CYP4Cod1 0.0031 0.1538 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0124 0.9185 0.9185
Trypanosoma brucei cytochrome P450, putative 0.0031 0.1538 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.1538 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0012 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0031 0.1538 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0031 0.1538 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against Streptococcus pyogenes ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against E. coli EC14 ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against E. coli TEM ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against Klebsiella pneumoniae X26 ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against E. coli EC14 ChEMBL. 2115587
MIC (functional) < 0.008 ug ml-1 Antibacterial activity against E. coli TEM ChEMBL. 2115587
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against Enterobacter cloacae EB5 ChEMBL. 2115587
MIC (functional) = 0.03 ug ml-1 Antibacterial activity against S. marcens SE3 ChEMBL. 2115587
MIC (functional) = 1 ug ml-1 Antibacterial activity against penicillin G susceptable Staphylococcus aureus ChEMBL. 2115587
MIC (functional) = 1 ug ml-1 Antibacterial activity against penicillin G resistance Staphylococcus aureus ChEMBL. 2115587
MIC (functional) = 2 ug ml-1 Antibacterial activity against Klebsiella pneumoniae 1082E ChEMBL. 2115587
MIC (functional) = 2 ug ml-1 Antibacterial activity against Enterobacter cloacae 265A ChEMBL. 2115587
MIC (functional) = 2 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa X528 ChEMBL. 2115587
MIC (functional) = 2 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa PS18 ChEMBL. 2115587
MIC (functional) = 32 ug ml-1 Antibacterial activity against Enterococcus faecium ChEMBL. 2115587

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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