Detailed information for compound 1828903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.346 | Formula: C12H16N4O2S
  • H donors: 1 H acceptors: 4 LogP: 2.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1nc(c(s1)c1onc(n1)C(C)(C)C)C
  • InChi: 1S/C12H16N4O2S/c1-6-8(19-11(13-6)14-7(2)17)9-15-10(16-18-9)12(3,4)5/h1-5H3,(H,13,14,17)
  • InChiKey: OMQWTFHLBGEYAP-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 phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma Starlite/ChEMBL References
Mus musculus phosphoinositide-3-kinase, catalytic, gamma polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphoinositide-3-kinase, catalytic, gamma polypeptide 1102 aa 913 aa 30.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0226 0.289 0.6931
Trichomonas vaginalis CMGC family protein kinase 0.0618 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0618 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0618 1 1
Trypanosoma brucei protein kinase, putative 0.0618 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0618 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0284 0.394 0.3711
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0284 0.394 0.361
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0618 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0284 0.394 0.361
Trichomonas vaginalis CMGC family protein kinase 0.0618 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0284 0.394 0.2302
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0284 0.394 0.3711
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0226 0.289 0.6931
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0618 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0618 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0284 0.394 0.2302
Trichomonas vaginalis CMGC family protein kinase 0.0618 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0284 0.394 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0284 0.394 0.361
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0618 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0284 0.394 0.361
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0275 0.3788 0.9555
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0137 0.1279 0.1279
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0195 0.233 0.1911
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0618 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0618 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0095 0.0518 0.0158
Loa Loa (eye worm) phosphatidylinositol 3 0.0226 0.289 0.262
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0618 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.2128 0.183
Echinococcus granulosus mitogen activated protein kinase 0.0618 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0618 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0618 1 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0184 0.2128 0.1699
Echinococcus multilocularis mitogen activated protein kinase 3 0.0618 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0195 0.233 0.1911
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0618 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0618 1 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.0609 0.0253
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0284 0.394 0.361
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0126 0.1078 0.1637

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Mutagenicity in Escherichia coli WP2uvrA up to 5000 ug/ml by Ames test in absence of rat S9 fraction ChEMBL. 24262886
Activity (ADMET) Mutagenicity in Escherichia coli WP2uvrA up to 5000 ug/ml by Ames test in presence of rat S9 fraction ChEMBL. 24262886
IC50 (binding) = 14 nM Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP ChEMBL. 24262886
IC50 (binding) = 231 nM Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as C5a-mediated PKB/Akt phosphorylation preincubated for 30 mins followed by C5a stimulation measured after 5 mins ChEMBL. 24262886

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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