Detailed information for compound 1514876

Basic information

Technical information
  • TDR Targets ID: 1514876
  • Name: MLS000769448
  • MW: 431.484 | Formula: C25H25N3O4
  • H donors: 0 H acceptors: 3 LogP: 3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1C2c2ccccc2C=N1)C(=O)C(C)(C)C
  • InChi: 1S/C25H25N3O4/c1-25(2,3)22(29)21-19-18(20-17-8-6-5-7-14(17)13-26-28(20)21)23(30)27(24(19)31)15-9-11-16(32-4)12-10-15/h5-13,18-21H,1-4H3/t18-,19+,20?,21-/m1/s1
  • InChiKey: GHOPNAUAURHUAH-JGUMPVPUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000434164
  • STOCK3S-83859
  • (8R,8aS,11aR)-8-(2,2-Dimethyl-propionyl)-10-(4-methoxy-phenyl)-8,8a,11a,11b-tetrahydro-pyrrolo[3',4' :3,4]pyrrolo[2,1-a]phthalazine-9,11-dione

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0073 0.0422 0.0417
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0184 0.2721 0.3406
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0204 0.3135 0.3853
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0315 0.5419 0.514
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0329 0.5705 0.7107
Trichomonas vaginalis PIKK family atypical protein kinase 0.0057 0.0093 0.0001
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0153 0.0077
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.008 0.0575 0.1774
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0184 0.2721 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0184 0.2721 0.867
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0132 0.1645 0.1443
Trypanosoma brucei target of rapamycin kinase 3, putative 0.007 0.0361 0.1088
Trichomonas vaginalis PIKK family atypical protein kinase 0.007 0.0361 0.034
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0085 0.0671 0.272
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.008 0.0575 0.0575
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0243 0.3929 0.4524
Leishmania major phosphatidylinositol 3-kinase, putative 0.0132 0.1645 0.5441
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0575 0.0611
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0367 0.6499 0.7991
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0132 0.1645 0.1967
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0204 0.3135 0.3924
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0184 0.2721 0.3197
Loa Loa (eye worm) phosphatidylinositol 3 0.0465 0.851 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0575 0.0611
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0172 0.2464 0.3085
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0204 0.3135 0.3853
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0204 0.3135 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0204 0.3135 0.3924
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.008 0.0575 0.072
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0207 0.0146
Loa Loa (eye worm) hypothetical protein 0.0125 0.1494 0.1756
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0184 0.2721 0.3406
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.044 0.7989 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0063 0.023 0.0175
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.008 0.0575 0.072
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0329 0.5705 0.7107
Loa Loa (eye worm) phosphatidylinositol 3 0.0172 0.2464 0.2896
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.008 0.0575 0.072
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.008 0.0575 0.1774
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.008 0.0575 0.0905
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.044 0.7989 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0204 0.3135 0.3853
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0132 0.1645 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0315 0.5419 0.514
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0132 0.1645 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0057 0.0093 0.0001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0184 0.2721 0.2721
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0132 0.1645 0.5
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0105 0.1085 0.14
Trichomonas vaginalis PIKK family atypical protein kinase 0.007 0.0361 0.034
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0184 0.2721 0.3406
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0204 0.3135 0.3135
Trypanosoma cruzi target of rapamycin kinase 3 0.007 0.0361 0.0452
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0147 0.007
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0132 0.1645 0.1645
Entamoeba histolytica hypothetical protein 0.0367 0.6499 0.7991
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.3135 0.3453
Trichomonas vaginalis PIKK family atypical protein kinase 0.0057 0.0093 0.0001
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0257 0.4215 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0306 0.0271
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0153 0.0077
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.044 0.7989 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0057 0.0093 0.0001
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0132 0.1645 0.1135
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0184 0.2721 0.2894
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0184 0.2721 0.3329
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0575 0.0611
Trichomonas vaginalis PIKK family atypical protein kinase 0.006 0.0153 0.0077
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0184 0.2721 0.2277
Trichomonas vaginalis PIKK family atypical protein kinase 0.007 0.0361 0.034
Loa Loa (eye worm) phosphatidylinositol 3 0.008 0.0575 0.0676
Echinococcus multilocularis Zinc finger, PHD finger 0.0132 0.1645 0.1135
Trichomonas vaginalis PIKK family atypical protein kinase 0.007 0.0361 0.034
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0147 0.007
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.3135 0.3453
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0184 0.2721 0.3329
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.044 0.7989 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.008 0.0575 0.0905
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.044 0.7989 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.044 0.7989 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0098 0.0935 0.1171
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.044 0.7989 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.007 0.0361 0.034
Loa Loa (eye worm) hypothetical protein 0.0315 0.5419 0.6368
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0407 0.7318 0.9095
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0132 0.1645 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0184 0.2721 0.2277
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0315 0.5419 0.6783

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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