Detailed information for compound 997128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.555 | Formula: C21H31N3O2S
  • H donors: 1 H acceptors: 4 LogP: 5.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(cc(cc1C(C)(C)C)c1nsc(n1)/C=[N+](/C(C)(C)C)\[O-])C(C)(C)C
  • InChi: 1S/C21H31N3O2S/c1-19(2,3)14-10-13(11-15(17(14)25)20(4,5)6)18-22-16(27-23-18)12-24(26)21(7,8)9/h10-12,25H,1-9H3/b24-12-
  • InChiKey: GOPCJWZPWQAJQU-MSXFZWOLSA-N  

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
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0112 0.0767 0.0697
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0076 0.0083
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0112 0.0767 0.5
Leishmania major delta-5 fatty acid desaturase 0.0112 0.0767 0.0697
Brugia malayi Delta5 fatty acid desaturase 0.0112 0.0767 0.0844
Mycobacterium ulcerans hypothetical protein 0.0112 0.0767 1
Mycobacterium tuberculosis Probable conserved membrane protein 0.0112 0.0767 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0112 0.0767 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0112 0.0767 0.0697
Trypanosoma brucei delta-4 fatty acid desaturase 0.0112 0.0767 0.0697
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0112 0.0767 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0112 0.0767 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1145 0.9093 0.9087
Schistosoma mansoni fatty acid desaturase 0.0112 0.0767 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0352 0.0387
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1145 0.9093 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0112 0.0767 1
Leishmania major fatty acid desaturase, putative 0.0112 0.0767 0.0697
Loa Loa (eye worm) fatty acid desaturase 0.0112 0.0767 0.0844
Brugia malayi Fatty acid desaturase family protein 0.0112 0.0767 0.0844
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0112 0.0767 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Onchocerca volvulus 0.1258 1 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0112 0.0767 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0112 0.0767 0.0697
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Leishmania major delta-6 fatty acid desaturase 0.0112 0.0767 0.0697
Loa Loa (eye worm) hypothetical protein 0.0112 0.0767 0.0844
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0112 0.0767 0.0697
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0112 0.0767 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0112 0.0767 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 0.0076 0.0083
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0076 0.0083
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0112 0.0767 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1258 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Brugia malayi acyl-CoA desaturase 0.1145 0.9093 1
Mycobacterium ulcerans hypothetical protein 0.0112 0.0767 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0112 0.0767 0.0697
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0112 0.0767 0.0697
Loa Loa (eye worm) FAT-3 protein 0.0112 0.0767 0.0844
Leishmania major fatty acid desaturase, putative 0.0112 0.0767 0.0697
Leishmania major delta-4 fatty acid desaturase 0.0112 0.0767 0.0697
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0112 0.0767 0.0697
Leishmania major fatty-acid desaturase, putative 0.1258 1 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0076 0.0083
Echinococcus granulosus Fatty acid desaturase type 1 0.0112 0.0767 1
Brugia malayi Cytochrome P450 family protein 0.0061 0.0352 0.0387
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0112 0.0767 1
Leishmania major delta-12 fatty acid desaturase 0.0112 0.0767 0.0697
Loa Loa (eye worm) fatty acid desaturase 0.0112 0.0767 0.0844
Brugia malayi Fatty acid desaturase family protein 0.0112 0.0767 0.0844
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0112 0.0767 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1145 0.9093 0.9087
Plasmodium falciparum stearoyl-CoA desaturase 0.1145 0.9093 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0112 0.0767 0.0697
Onchocerca volvulus 0.1258 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1145 0.9093 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0076 0.0083
Trypanosoma brucei fatty acid desaturase, putative 0.1258 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20 % Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of H2O2-induced cellular damage at 1 uM dosed 1 hr prior to H2O2 challenge after 24 hrs relative to control ChEMBL. 18788732
Activity (functional) = 25.2 % Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of H2O2-induced cellular damage at 10 uM after 24 hrs relative to control ChEMBL. 18788732
Activity (functional) = 46 % Neuroprotective activity against human SH-SY5Y cells assessed as inhibition of H2O2-induced cellular damage at 10 uM dosed 1 hr prior to H2O2 challenge after 24 hrs relative to control ChEMBL. 18788732
IC50 (ADMET) > 400 uM Cytotoxicity against mouse J774 cells after 48 hrs by MTT assay ChEMBL. 18788732

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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