Detailed information for compound 1074939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.033 | Formula: C28H24ClF4N5O3S
  • H donors: 0 H acceptors: 6 LogP: 5.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)c1c(nc2n1ccnc2Cl)C(N(C(=O)Cc1ccc(c(c1)F)C(F)(F)F)CCS(=O)(=O)CC)C
  • InChi: 1S/C28H24ClF4N5O3S/c1-3-42(40,41)13-12-37(23(39)15-19-6-9-21(22(30)14-19)28(31,32)33)17(2)24-25(20-7-4-18(16-34)5-8-20)38-11-10-35-26(29)27(38)36-24/h4-11,14,17H,3,12-13,15H2,1-2H3
  • InChiKey: WNDUVPYZKSJMGI-UHFFFAOYSA-N  

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 chemokine (C-X-C motif) receptor 3 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
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0339 0.0339
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2869 0.2295
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.4044 0.421
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0521 0.0542
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.9605 0.5
Schistosoma mansoni zinc finger protein 0.0021 0.0239 0.0249
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.9605 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0125 0.9605 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0125 0.9605 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0125 0.9605 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.4044 0.421
Brugia malayi Bromodomain containing protein 0.0079 0.5495 0.5132
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1449 0.0761
Schistosoma mansoni hypothetical protein 0.0034 0.1449 0.1509
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.9605 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.2246 0.2246
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.179 0.1864
Loa Loa (eye worm) hypothetical protein 0.004 0.2021 0.2021
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0125 0.9605 1
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.9605 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.005 0.2869 0.2869
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0125 0.9605 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2869 0.2869
Echinococcus granulosus zinc finger protein 0.0021 0.0239 0.0249
Schistosoma mansoni bromodomain containing protein 0.0067 0.4383 0.4564
Brugia malayi Bromodomain containing protein 0.004 0.2015 0.1372
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0521 0.0542
Loa Loa (eye worm) hypothetical protein 0.0045 0.2427 0.2427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.179 0.1864
Loa Loa (eye worm) hypothetical protein 0.0034 0.1449 0.1449
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0521 0.0542
Schistosoma mansoni hypothetical protein 0.0022 0.0339 0.0353
Loa Loa (eye worm) hypothetical protein 0.0074 0.5089 0.5089
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2869 0.2295
Echinococcus multilocularis zinc finger protein 0.0021 0.0239 0.0249
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.9605 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC ChEMBL. 19631529
IC50 (binding) = 20 nM Displacement of [125I]IP10 from CXCR3 receptor expressed in PBMC in presence of human plasma ChEMBL. 19631529
IC50 (functional) = 57 nM Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma ChEMBL. 19631529

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

1 literature reference was collected for this gene.

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