Detailed information for compound 1149072

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.997 | Formula: C21H28ClN5O3S
  • H donors: 0 H acceptors: 5 LogP: 2.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cncc(n1)N1CCN(CC1)CCCCN1C(=O)C2C(S1(=O)=O)C1CCC2C=C1
  • InChi: 1S/C21H28ClN5O3S/c22-17-13-23-14-18(24-17)26-11-9-25(10-12-26)7-1-2-8-27-21(28)19-15-3-5-16(6-4-15)20(19)31(27,29)30/h3,5,13-16,19-20H,1-2,4,6-12H2
  • InChiKey: HTCSCVWVCUOGIF-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 ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0255 0.117 0.9968
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 0.0241 0.0277
Trypanosoma cruzi cytochrome P450, putative 0.0047 0.0093 0.0093
Leishmania major cytochrome p450-like protein 0.0047 0.0093 0.0093
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0093 0.0107
Loa Loa (eye worm) hypothetical protein 0.0452 0.2187 0.252
Trypanosoma cruzi fatty acid desaturase, putative 0.171 0.8682 0.8682
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0256 0.1174 0.1174
Leishmania major delta-12 fatty acid desaturase 0.0255 0.117 0.117
Trypanosoma brucei delta-4 fatty acid desaturase 0.0255 0.117 0.117
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0038 0.0049 0.0049
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0093 0.0107
Mycobacterium ulcerans hypothetical protein 0.0255 0.117 0.9968
Leishmania major fatty-acid desaturase, putative 0.1965 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0255 0.117 0.9968
Brugia malayi Cytochrome P450 family protein 0.0075 0.0241 0.0277
Leishmania major delta-6 fatty acid desaturase 0.0256 0.1174 0.1174
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Plasmodium falciparum stearoyl-CoA desaturase 0.1709 0.8678 1
Trypanosoma brucei cytochrome P450, putative 0.0047 0.0093 0.0093
Trypanosoma cruzi fatty acid desaturase, putative 0.0255 0.117 0.117
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0255 0.117 0.117
Loa Loa (eye worm) CYP4Cod1 0.0047 0.0093 0.0107
Mycobacterium leprae Conserved hypothetical protein 0.0038 0.0049 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.0869 0.1002
Leishmania major fatty acid desaturase, putative 0.0255 0.117 0.117
Mycobacterium leprae putative cytochrome p450 0.0038 0.0049 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0255 0.117 0.1348
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0255 0.117 0.9968
Brugia malayi Cytochrome P450 family protein 0.0047 0.0093 0.0107
Schistosoma mansoni fatty acid desaturase 0.0453 0.2191 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0038 0.0049 0.0418
Echinococcus granulosus Fatty acid desaturase type 1 0.0255 0.117 1
Brugia malayi Delta5 fatty acid desaturase 0.0452 0.2187 0.252
Brugia malayi cytochrome P450 0.0038 0.0049 0.0056
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0038 0.0049 0.0049
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0255 0.117 0.9968
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0255 0.117 1
Loa Loa (eye worm) FAT-3 protein 0.0452 0.2187 0.252
Leishmania major delta-5 fatty acid desaturase 0.0452 0.2187 0.2187
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1709 0.8678 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Leishmania major cytochrome p450-like protein 0.0038 0.0049 0.0049
Onchocerca volvulus 0.1964 0.9996 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0047 0.0093 0.0391
Trypanosoma cruzi fatty acid desaturase, putative 0.1965 1 1
Brugia malayi Fatty acid desaturase family protein 0.0255 0.117 0.1348
Brugia malayi acyl-CoA desaturase 0.1709 0.8678 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Leishmania major cytochrome p450-like protein 0.0038 0.0049 0.0049
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0255 0.117 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0255 0.117 1
Trypanosoma brucei fatty acid desaturase, putative 0.1965 1 1
Loa Loa (eye worm) fatty acid desaturase 0.0255 0.117 0.1348
Loa Loa (eye worm) cytochrome P450 0.0038 0.0049 0.0056
Brugia malayi Cytochrome P450 family protein 0.0047 0.0093 0.0107
Trypanosoma cruzi cytochrome P450, putative 0.0047 0.0093 0.0093
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0255 0.117 0.9968
Onchocerca volvulus 0.1964 0.9996 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0255 0.117 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0255 0.117 0.117
Brugia malayi Cytochrome P450 family protein 0.0038 0.0049 0.0056
Mycobacterium tuberculosis Probable conserved membrane protein 0.0256 0.1174 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1709 0.8678 1
Leishmania major fatty acid desaturase, putative 0.0255 0.117 0.117
Brugia malayi Fatty acid desaturase family protein 0.0255 0.117 0.1348
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0038 0.0049 0.0049
Mycobacterium ulcerans electron transfer protein FdxB 0.0255 0.117 0.9968
Mycobacterium ulcerans hypothetical protein 0.0256 0.1174 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0038 0.0049 0.0049
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0255 0.117 0.117
Leishmania major delta-4 fatty acid desaturase 0.0255 0.117 0.117
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0038 0.0049 0.0049
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0255 0.117 0.9968
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0255 0.117 0.117
Trypanosoma cruzi fatty acid desaturase, putative 0.171 0.8682 0.8682
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0255 0.117 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0255 0.117 0.117
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0256 0.1174 0.1174

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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