Detailed information for compound 1501962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 757.279 | Formula: C37H38ClFN10O3S
  • H donors: 3 H acceptors: 6 LogP: 3.72 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCCNC(=O)Cn1ncc(c1)CN1CCN(CC1)c1ncc(c(c1)C(=O)Nc1ccc2c(c1)c1c(CC2)c(nn1c1ccc(cc1)F)C(=O)N)Cl
  • InChi: 1S/C37H38ClFN10O3S/c1-53-15-10-41-33(50)22-48-21-23(18-43-48)20-46-11-13-47(14-12-46)32-17-30(31(38)19-42-32)37(52)44-26-6-2-24-3-9-28-34(36(40)51)45-49(35(28)29(24)16-26)27-7-4-25(39)5-8-27/h2,4-8,16-19,21H,3,9-15,20,22H2,1H3,(H2,40,51)(H,41,50)(H,44,52)
  • InChiKey: VDTBLQKONVMLGH-UHFFFAOYSA-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 inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta 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
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0476 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0114 0 0.5
Brugia malayi Polyprenyl synthetase family protein 0.0114 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0476 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0476 1 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0476 1 1
Trypanosoma brucei squalene synthase, putative 0.0277 0.4517 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0114 0 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0114 0 0.5
Leishmania major squalene synthase, putative 0.0277 0.4517 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0115 0.0029 1
Trypanosoma cruzi squalene synthase, putative 0.0277 0.4517 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0114 0 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0476 1 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0476 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0114 0 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0114 0 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0114 0 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.0114 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0476 1 0.5
Trypanosoma cruzi squalene synthase, putative 0.0277 0.4517 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 nM Inhibition of human recombinant IKK2 in human PBMC ChEMBL. 21236687
IC50 (functional) = 10 nM Inhibition of LPS-stimulated TNFalpha release in human PBMC ChEMBL. 21236687
Inhibition (binding) = 98 % Displacement of dofetilide from human ERG transfected in HEK293 cells by fluorescence polarization assay ChEMBL. 21236687
T1/2 (binding) = 4 hr Binding affinity to human recombinant IKK2 assessed as half life ChEMBL. 21236687
T1/2 (binding) = 4 hr Binding affinity to human IKK2 in PBMC assessed as half life by cell-based assay ChEMBL. 21236687

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21236687

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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