Detailed information for compound 1343019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.595 | Formula: C25H30N4O5S
  • H donors: 1 H acceptors: 6 LogP: 1.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=C(O)C(=O)N(C1c1cccnc1)CCN1CCCCC1)c1ccc(cc1)S(=O)(=O)N(C)C
  • InChi: 1S/C25H30N4O5S/c1-27(2)35(33,34)20-10-8-18(9-11-20)23(30)21-22(19-7-6-12-26-17-19)29(25(32)24(21)31)16-15-28-13-4-3-5-14-28/h6-12,17,22,31H,3-5,13-16H2,1-2H3
  • InChiKey: BWEKOFOSOMSRAD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1095 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.1228 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2625 0.2529
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1095 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0128 0.0128
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1095 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.1095 0.1095
Schistosoma mansoni hypothetical protein 0.0167 1 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.2866 0.2866
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1095 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1028 0.0911
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1095 0.098
Entamoeba histolytica hypothetical protein 0.0038 0.1228 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1228 0.1228
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1095 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1351 0.4014
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1095 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.1228 0.1228
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1228 0.1114
Brugia malayi hypothetical protein 0.0038 0.1228 0.2794
Brugia malayi Inositol-1 0.0036 0.1095 0.2401
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2625 0.2529
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0835 0.5
Loa Loa (eye worm) inositol-1 0.0036 0.1095 0.3255
Brugia malayi Bromodomain containing protein 0.0038 0.1187 0.2673
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1095 0.098
Brugia malayi Bromodomain containing protein 0.0074 0.3653 1
Schistosoma mansoni hypothetical protein 0.0167 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1095 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.1095 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1095 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.1192 0.3541
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1228 0.1114
Echinococcus multilocularis geminin 0.0167 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.1228 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.3366 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1028 0.0911
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1095 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.1228 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1479 0.4395
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0835 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.1095 0.1095

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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