Detailed information for compound 1807009

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.585 | Formula: C27H25N5O2S
  • H donors: 1 H acceptors: 2 LogP: 5.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)[n+]1noc(c1CN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2)[O-]
  • InChi: 1S/C27H25N5O2S/c1-19-10-12-20(13-11-19)32-23(27(33)34-29-32)18-30-14-16-31(17-15-30)26-21-6-2-4-8-24(21)35-25-9-5-3-7-22(25)28-26/h2-13H,14-18H2,1H3
  • InChiKey: XMNXLCOQSBQWPV-UHFFFAOYSA-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 143 Cyp143 0.0003 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0012 0.8284 0.8284
Schistosoma mansoni multidrug resistance protein 0.0014 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0014 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0014 1 1
Leishmania major ABC-thiol transporter 0.0014 1 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0003 0 0.5
Loa Loa (eye worm) multidrug resistance-associated protein 0.0011 0.701 0.701
Trypanosoma brucei multidrug resistance protein E 0.0014 1 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0014 1 1
Entamoeba histolytica multidrug resistance protein, putative 0.0014 1 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.4938 0.4938
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0003 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0003 0 0.5
Echinococcus granulosus multidrug resistance associated protein 4 0.0011 0.6902 0.6902
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 1 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0003 0 0.5
Schistosoma mansoni multidrug resistance protein 0.0014 1 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0003 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0014 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 1 0.5
Entamoeba histolytica hypothetical protein 0.0014 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0003 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0012 0.8284 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 1 1
Mycobacterium leprae putative cytochrome p450 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0003 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0012 0.8284 0.8284
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 1 1
Giardia lamblia MRP-like ABC transporter 0.0014 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0014 1 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0014 1 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0014 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.8284 0.8284
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0003 0 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.8284 0.8284
Leishmania major cytochrome p450-like protein 0.0012 0.8284 0.8284
Leishmania major pentamidine resistance protein 1 0.0014 1 1
Echinococcus multilocularis multidrug resistance associated protein 4 0.0011 0.6902 0.6902
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 1 1
Schistosoma mansoni multidrug resistance protein 0.0014 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0003 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0012 0.8284 0.8284
Mycobacterium leprae Conserved hypothetical protein 0.0003 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0003 0 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0014 1 1
Leishmania major p-glycoprotein e 0.0014 1 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0014 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.8284 0.8284
Trypanosoma cruzi hypothetical protein 0.0011 0.6902 0.6902
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.8284 0.8284
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 1 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 1 1
Brugia malayi multidrug resistance related protein 1 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0003 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0003 0 0.5
Trypanosoma brucei p-glycoprotein 0.0014 1 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0014 1 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.9892 0.9892
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0003 0 0.5
Giardia lamblia ABC transporter, putative 0.0014 1 1
Entamoeba histolytica ABC transporter, putative 0.0014 1 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0014 1 1
Trypanosoma brucei cytochrome P450, putative 0.0012 0.8284 0.8284

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 13.65 ug ml-1 Cytotoxicity against human MT4 cells by MTT assay ChEMBL. No reference
IZ (functional) = 19 mm Antibacterial activity against Escherichia coli MTCC 443 at 250 ug/ml after 24 hrs by Kirby-Bauer method ChEMBL. No reference
IZ (functional) = 21 mm Antifungal activity against Candida albicans MTCC 227 at 250 ug/ml after 74 hrs by Kirby-Bauer method ChEMBL. No reference
MIC (functional) = 250 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 after 24 hrs by broth dilution method ChEMBL. No reference
MIC (functional) = 1000 ug ml-1 Antifungal activity against Candida albicans MTCC 227 ChEMBL. No reference

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

No literature references available for this target.

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