Detailed information for compound 1253206

Basic information

Technical information
  • TDR Targets ID: 1253206
  • Name: 2-(8,8-Dimethyl-1-oxo-8,9-dihydro-1H,6H-7,11- dioxa-2,4,10-triaza-benzo[b]fluoren-2-yl)-N-o -tolyl-acetamide
  • MW: 418.445 | Formula: C23H22N4O4
  • H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c(c1=O)oc1c2cc2c(n1)CC(OC2)(C)C)Nc1ccccc1C
  • InChi: 1S/C23H22N4O4/c1-13-6-4-5-7-16(13)25-18(28)10-27-12-24-19-15-8-14-11-30-23(2,3)9-17(14)26-21(15)31-20(19)22(27)29/h4-8,12H,9-11H2,1-3H3,(H,25,28)
  • InChiKey: WTBRDNABGOHCQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000331930
  • SMR000221364

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Loa Loa (eye worm) ctsf protein 0.0174 0.4687 0.5002
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0118 0.1813 0.3869
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0092 0.0472 0.0504
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0472 0.1008
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Echinococcus multilocularis cysteine protease 0.0174 0.4687 0.868
Echinococcus granulosus cathepsin l1 0.0118 0.1813 0.3072
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0174 0.4687 1
Entamoeba histolytica cysteine proteinase, putative 0.0174 0.4687 1
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0187 0.5363 0.5724
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Brugia malayi Papain family cysteine protease containing protein 0.0092 0.0472 0.0255
Brugia malayi cathepsin L-like precursor 0.0118 0.1813 0.1724
Trypanosoma cruzi cysteine peptidase, putative 0.0174 0.4687 0.8739
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Plasmodium vivax vivapain-2 0.0174 0.4687 1
Leishmania major cysteine peptidase A (CPA) 0.0174 0.4687 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0092 0.0472 0.0504
Echinococcus granulosus cathepsin l cysteine peptidase 0.0174 0.4687 0.868
Entamoeba histolytica cysteine protease, putative 0.0174 0.4687 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0174 0.4687 0.868
Echinococcus multilocularis cysteine protease 0.0174 0.4687 0.868
Onchocerca volvulus 0.0174 0.4687 1
Brugia malayi Papain family cysteine protease containing protein 0.0174 0.4687 0.4871
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0092 0.0472 0.0504
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Trypanosoma cruzi cysteine peptidase, putative 0.0174 0.4687 0.8739
Loa Loa (eye worm) hypothetical protein 0.0174 0.4687 0.5002
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0092 0.0472 0.1008
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Brugia malayi Papain family cysteine protease containing protein 0.0092 0.0472 0.0255
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0174 0.4687 0.5002
Onchocerca volvulus 0.0174 0.4687 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0174 0.4687 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0174 0.4687 0.868
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Brugia malayi Cathepsin L-like precursor 0.0118 0.1813 0.1724
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Brugia malayi Fli-1 protein 0.0265 0.937 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Trypanosoma cruzi cruzipain precursor, putative 0.0174 0.4687 0.8739
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0174 0.4687 1
Giardia lamblia Cathepsin B precursor 0.0083 0 0.5
Loa Loa (eye worm) fli-1 protein 0.0265 0.937 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0092 0.0472 0.1008
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Schistosoma mansoni cathepsin F (C01 family) 0.0174 0.4687 0.5002
Schistosoma mansoni cathepsin F (C01 family) 0.0118 0.1813 0.1935
Echinococcus granulosus cathepsin l1 0.0174 0.4687 0.868
Onchocerca volvulus 0.0174 0.4687 1
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Echinococcus multilocularis cathepsin L cysteine protease 0.0174 0.4687 0.868
Echinococcus multilocularis cathepsin L 0.0092 0.0472 0.0455
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0187 0.5363 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0239 0.0255
Trypanosoma cruzi cysteine peptidase, putative 0.0092 0.0472 0.0881
Schistosoma mansoni ets-related 0.0265 0.937 1
Echinococcus granulosus cathepsin L 0.0092 0.0472 0.0455
Loa Loa (eye worm) cysteine protease 0.0174 0.4687 0.5002
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Onchocerca volvulus Cathepsin F homolog 0.0174 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.1813 0.1935
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0174 0.4687 0.868
Echinococcus granulosus cathepsin L cysteine protease 0.0092 0.0472 0.0455
Entamoeba histolytica cysteine proteinase, putative 0.0118 0.1813 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0187 0.5363 0.5612
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Onchocerca volvulus 0.0174 0.4687 1
Schistosoma mansoni cathepsin F (C01 family) 0.0174 0.4687 0.5002
Onchocerca volvulus Cathepsin L homolog 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0174 0.4687 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0187 0.5363 0.5724
Schistosoma mansoni gabp alpha 0.0087 0.0239 0.0255
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0187 0.5363 0.5724
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0174 0.4687 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0118 0.1813 0.3381
Onchocerca volvulus 0.0174 0.4687 1
Trypanosoma cruzi cysteine peptidase, putative 0.0174 0.4687 0.8739
Trypanosoma cruzi cysteine proteinase, putative 0.0092 0.0472 0.0881
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Loa Loa (eye worm) hypothetical protein 0.0118 0.1813 0.1935
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0092 0.0472 0.0881
Echinococcus granulosus cathepsin b 0.0187 0.5363 1
Trypanosoma cruzi cysteine proteinase, putative 0.0092 0.0472 0.0881
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0118 0.1813 0.3869
Loa Loa (eye worm) hypothetical protein 0.0118 0.1813 0.1935
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Onchocerca volvulus Cathepsin L homolog 0.0174 0.4687 1
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Onchocerca volvulus 0.0174 0.4687 1
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Trypanosoma cruzi cysteine protease, putative 0.0092 0.0472 0.0881
Echinococcus multilocularis cathepsin L cysteine protease 0.0174 0.4687 0.868
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Loa Loa (eye worm) fibroinase 0.0174 0.4687 0.5002
Leishmania major cathepsin L-like protease 0.0174 0.4687 1
Giardia lamblia Cathepsin B precursor 0.0083 0 0.5
Brugia malayi Cathepsin L-like precursor 0.0118 0.1813 0.1724
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Trypanosoma cruzi cysteine peptidase, putative 0.0174 0.4687 0.8739
Echinococcus granulosus cathepsin b 0.0187 0.5363 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Brugia malayi Cathepsin L-like precursor 0.0174 0.4687 0.4871
Entamoeba histolytica cysteine proteinase, putative 0.0174 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.5363 0.5724
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0092 0.0472 0.1008
Onchocerca volvulus 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0174 0.4687 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0174 0.4687 0.5002
Giardia lamblia Cathepsin B precursor 0.0083 0 0.5
Brugia malayi Cathepsin L-like cysteine proteinase 0.0118 0.1813 0.1724
Plasmodium vivax vivapain-2 0.0174 0.4687 1
Echinococcus multilocularis cathepsin b 0.0187 0.5363 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.4687 1
Toxoplasma gondii cathepsin CPL 0.0174 0.4687 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0187 0.5363 0.5724
Echinococcus granulosus cysteine protease 0.0092 0.0472 0.0455
Echinococcus multilocularis cathepsin b 0.0187 0.5363 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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