Detailed information for compound 1322675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.361 | Formula: C22H16O3
  • H donors: 0 H acceptors: 0 LogP: 5.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)c1oc2c(c1c1ccc3c(c1)OCO3)cccc2
  • InChi: 1S/C22H16O3/c1-14-5-4-6-16(11-14)22-21(17-7-2-3-8-18(17)25-22)15-9-10-19-20(12-15)24-13-23-19/h2-12H,13H2,1H3
  • InChiKey: PQBUELXPIVEZPZ-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Streptococcus pyogenes serotype M1 Streptokinase A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Plasmodium knowlesi basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Neospora caninum hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Plasmodium yoelii basic transcription factor 3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei gambiense nascent polypeptide associated complex alpha subunit, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Leishmania donovani transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Plasmodium vivax basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Plasmodium falciparum basic transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Brugia malayi beta-NAC-like protein Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) ICD-1 protein Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma brucei transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Candida albicans similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania infantum basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Echinococcus granulosus transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
Toxoplasma gondii NAC domain-containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Entamoeba histolytica transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum ko:K01527 nascent polypeptide-associated complex subunit beta, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trypanosoma cruzi transcription factor btf3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium parvum BTF domain, basal transcription factor Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Theileria parva transcription factor BTF3, putative Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Babesia bovis NAC domain containing protein Get druggable targets OG5_127333 All targets in OG5_127333
Cryptosporidium hominis NAC domain protein Get druggable targets OG5_127333 All targets in OG5_127333
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Plasmodium berghei transcription factor 3b, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania braziliensis basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Leishmania mexicana basic transcription factor 3a, putative Get druggable targets OG5_127333 All targets in OG5_127333
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis transcription factor btf3 Get druggable targets OG5_127333 All targets in OG5_127333
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0405 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.643 0.5
Echinococcus multilocularis acetylcholinesterase 0.0405 1 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.4613 0.4397
Schistosoma mansoni hypothetical protein 0.035 0.8345 0.8279
Loa Loa (eye worm) fli-1 protein 0.0265 0.578 0.578
Schistosoma mansoni hypothetical protein 0.0205 0.3935 0.3693
Loa Loa (eye worm) carboxylesterase 0.0405 1 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.4613 0.4397
Brugia malayi Fli-1 protein 0.0265 0.578 0.5611
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.643 0.5
Echinococcus granulosus acetylcholinesterase 0.0405 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0267 0.5818 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0405 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0405 1 1
Echinococcus granulosus acetylcholinesterase 0.0405 1 1
Echinococcus multilocularis acetylcholinesterase 0.0405 1 1
Echinococcus granulosus carboxylesterase 5A 0.0405 1 1
Schistosoma mansoni ets-related 0.0265 0.578 0.5611
Brugia malayi Carboxylesterase family protein 0.0405 1 1
Echinococcus granulosus geminin 0.0205 0.3935 0.3693
Schistosoma mansoni hypothetical protein 0.0205 0.3935 0.3693
Echinococcus multilocularis carboxylesterase 5A 0.0405 1 1
Echinococcus multilocularis geminin 0.0205 0.3935 0.3693
Loa Loa (eye worm) hypothetical protein 0.0405 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 3.649 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
EC50 (functional) = 5.163 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 56.2341 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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