Detailed information for compound 1503990

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.588 | Formula: C23H30N6O3S
  • H donors: 3 H acceptors: 4 LogP: 2.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@H](C(=O)NC1CCC[C@@H]2N(C1=O)[C@@H](CS2)C(=O)Nc1cc(nn1c1ccccc1)C)C
  • InChi: 1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17?,18-,20+/m0/s1
  • InChiKey: YYBUDMKKCZIZQP-TZLDQEOQSA-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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase 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
Trypanosoma brucei fatty acid desaturase, putative 0.3114 1 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0281 0 0.5
Schistosoma mansoni fatty acid desaturase 0.0281 0 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0281 0 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.0281 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0281 0 0.5
Onchocerca volvulus 0.3114 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.2833 0.9008 0.9008
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0281 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0281 0 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0281 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0281 0 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0281 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.3114 1 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0281 0 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.2833 0.9008 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0281 0 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0281 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0281 0 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0281 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.2833 0.9008 0.9008
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0281 0 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.2833 0.9008 0.5
Brugia malayi acyl-CoA desaturase 0.2833 0.9008 1
Onchocerca volvulus 0.3114 1 1
Mycobacterium ulcerans hypothetical protein 0.0281 0 0.5
Leishmania major fatty-acid desaturase, putative 0.3114 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.2833 0.9008 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2 uM Cytotoxicity against human ER-negative MDA-MB-231 cells assessed as cell viability after 72 hrs ChEMBL. 21241056
Ki (binding) = 270 nM Inhibition of XIAP by FP assay ChEMBL. 21241056

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21241056

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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