Detailed information for compound 1754438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.998 | Formula: C18H23ClN6OS2
  • H donors: 3 H acceptors: 5 LogP: 4.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](Nc1nc(S[C@H](c2nccc(c2)Cl)C)nc2c1sc(n2)N)CC(C)C
  • InChi: 1S/C18H23ClN6OS2/c1-9(2)6-12(8-26)22-15-14-16(23-17(20)28-14)25-18(24-15)27-10(3)13-7-11(19)4-5-21-13/h4-5,7,9-10,12,26H,6,8H2,1-3H3,(H3,20,22,23,24,25)/t10-,12+/m0/s1
  • InChiKey: IODWPMZCKDAIJU-CMPLNLGQSA-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 chemokine (C-X-C motif) receptor 2 Starlite/ChEMBL References
Homo sapiens chemokine (C-X3-C motif) receptor 1 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.3489 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3489 0.5 0.5
Brugia malayi Isocitrate dehydrogenase 0.3489 0.5 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.3489 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.3489 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.3489 0.5 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.3489 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3489 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3489 0.5 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.3489 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.3489 0.5 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.3489 0.5 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.3489 0.5 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3489 0.5 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.3489 0.5 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.3489 0.5 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.3489 0.5 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.3489 0.5 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.3489 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.2 nM Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis ChEMBL. 23516963
Ki (binding) = 1129 nM Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis ChEMBL. 23516963
Papp (ADMET) = 1 ucm/s Apparent permeability from apical to basolateral side in human Caco2 cells at pH 6.5 after 90 mins by LC-MS analysis ChEMBL. 23516963

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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