Detailed information for compound 1311913

Basic information

Technical information
  • TDR Targets ID: 1311913
  • Name: [2-[(3-methylphenyl)amino]-2-oxoethyl] 9-oxo- 2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-ca rboxylate
  • MW: 377.393 | Formula: C21H19N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
  • InChi: 1S/C21H19N3O4/c1-13-4-2-5-15(10-13)22-19(25)12-28-21(27)14-7-8-16-17(11-14)23-18-6-3-9-24(18)20(16)26/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,22,25)
  • InChiKey: KDRAPYPQTNCGIN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(3-methylphenyl)amino]-2-oxo-ethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
  • 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid [2-[(3-methylphenyl)amino]-2-oxoethyl] ester
  • 9-keto-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid [2-keto-2-[(3-methylphenyl)amino]ethyl] ester
  • MLS000417248
  • SMR000264408
  • ZINC03448588
  • T5346078

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans oxidoreductase 0.1468 1 1
Loa Loa (eye worm) oxidoreductase 0.1468 1 1
Mycobacterium leprae Conserved hypothetical protein 0.1043 0.6788 0.5922
Echinococcus multilocularis aldehyde reductase 0.1043 0.6788 0.6634
Echinococcus multilocularis aldo keto reductase 0.1468 1 1
Plasmodium vivax aldehyde reductase, putative 0.0425 0.2123 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0425 0.2123 0.1746
Trypanosoma cruzi aldo/keto reductase, putative 0.1468 1 1
Loa Loa (eye worm) hypothetical protein 0.1468 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1468 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Giardia lamblia Aldose reductase 0.1468 1 0.5
Giardia lamblia Aldose reductase 0.1468 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Echinococcus granulosus aldo keto reductase 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Entamoeba histolytica aldose reductase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Entamoeba histolytica aldose reductase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Echinococcus granulosus aldehyde reductase 0.1043 0.6788 0.6634
Loa Loa (eye worm) oxidoreductase 0.1468 1 1
Echinococcus granulosus hypothetical protein 0.1468 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.1468 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0425 0.2123 0.5
Loa Loa (eye worm) oxidoreductase 0.1468 1 1
Echinococcus multilocularis aldo keto reductase 0.1468 1 1
Leishmania major aldo-keto reductase-like protein 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Trypanosoma cruzi aldo-keto reductase 0.1468 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1468 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1468 1 1
Loa Loa (eye worm) oxidoreductase 0.1468 1 1
Schistosoma mansoni aldo-keto reductase 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Schistosoma mansoni pol-related 0.1468 1 1
Entamoeba histolytica aldose reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Echinococcus granulosus aldo keto reductase 0.1468 1 1
Echinococcus granulosus aldo keto reductase 0.1468 1 1
Onchocerca volvulus 0.1468 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Trypanosoma brucei prostaglandin f synthase 0.1468 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0425 0.2123 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.1468 1 1
Leishmania major prostaglandin f synthase, putative 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Brugia malayi NADH-dependent xylose reductase 0.0425 0.2123 0.2123
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Onchocerca volvulus 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1468 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.1468 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0425 0.2123 0.2123
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Onchocerca volvulus 0.1468 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0425 0.2123 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Toxoplasma gondii aldose reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Schistosoma mansoni potassium channel beta 0.0425 0.2123 0.1746
Loa Loa (eye worm) oxidoreductase 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.1468 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0425 0.2123 0.2123
Echinococcus multilocularis voltage gated potassium channel subunit 0.0425 0.2123 0.1746
Schistosoma mansoni aldo-keto reductase 0.1468 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0425 0.2123 0.1746
Onchocerca volvulus 0.1468 1 1
Onchocerca volvulus 0.1468 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.1468 1 1
Echinococcus multilocularis aldo keto reductase 0.1468 1 1
Onchocerca volvulus 0.1468 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.1468 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.1468 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2311 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 31.6228 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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