Detailed information for compound 140371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.645 | Formula: C32H33Cl2NO4S2
  • H donors: 2 H acceptors: 4 LogP: 7.65 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC1(CS[C@@H](c2cccc(c2)OCc2ccc3c(n2)c(Cl)c(s3)Cl)CCc2ccccc2C(O)(C)C)CC1
  • InChi: 1S/C32H33Cl2NO4S2/c1-31(2,38)24-9-4-3-6-20(24)10-12-25(40-19-32(14-15-32)17-27(36)37)21-7-5-8-23(16-21)39-18-22-11-13-26-29(35-22)28(33)30(34)41-26/h3-9,11,13,16,25,38H,10,12,14-15,17-19H2,1-2H3,(H,36,37)/t25-/m1/s1
  • InChiKey: KBBBPRAKKDDMRH-RUZDIDTESA-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 cysteinyl leukotriene receptor 2 Starlite/ChEMBL No references
Homo sapiens cysteinyl leukotriene receptor 1 Starlite/ChEMBL No 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
Schistosoma mansoni P2X receptor subunit 0.0213 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0087 0.2645 0.1146
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0087 0.2645 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0045 0.0252 0.0954
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0081 0.2346 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0087 0.2645 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0087 0.2645 1
Echinococcus multilocularis p2X purinoceptor 4 0.0213 1 1
Schistosoma mansoni P2X receptor subunit 0.0213 1 1
Toxoplasma gondii IMP dehydrogenas 0.0087 0.2645 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0087 0.2645 1
Echinococcus granulosus p2X purinoceptor 4 0.0213 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0087 0.2645 0.5
Trypanosoma cruzi GMP reductase 0.0087 0.2645 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0087 0.2645 1
Echinococcus multilocularis p2X purinoceptor 4 0.0213 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0213 1 1
Trypanosoma brucei GMP reductase 0.0087 0.2645 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0087 0.2645 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0087 0.2645 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0213 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0087 0.2645 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0081 0.2346 0.5
Leishmania major guanosine monophosphate reductase 0.0087 0.2645 0.5
Trypanosoma cruzi GMP reductase 0.0087 0.2645 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0087 0.2645 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0081 0.2346 0.8869
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0087 0.2645 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.42 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane ChEMBL. No reference
IC50 (binding) = 0.42 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane ChEMBL. No reference
IC50 (binding) = 2.01 nM Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes ChEMBL. No reference
IC50 (binding) = 2.01 nM Inhibition of binding of [ H]-LTD4 to DMSO differentiated U937 cell membranes ChEMBL. No reference
IC50 (binding) = 2.2 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane supplemented with 0.05% human serum albumin(HSA) ChEMBL. No reference
IC50 (binding) = 2.2 nM Inhibition of binding of [3H]-LTD4 to guinea pig lung membrane supplemented with 0.05% human serum albumin(HSA) ChEMBL. No reference

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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