Detailed information for compound 210907

Basic information

Technical information
  • TDR Targets ID: 210907
  • Name: (3-Methoxy-4-oxo-2-(2-thienyl)-4H-chromen-8-y l)acetic acid
  • MW: 316.328 | Formula: C16H12O5S
  • H donors: 1 H acceptors: 3 LogP: 2.54 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(oc2c(c1=O)cccc2CC(=O)O)c1cccs1
  • InChi: 1S/C16H12O5S/c1-20-16-13(19)10-5-2-4-9(8-12(17)18)14(10)21-15(16)11-6-3-7-22-11/h2-7H,8H2,1H3,(H,17,18)
  • InChiKey: FSAOWBYNKJTYNX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-methoxy-4-oxo-2-thiophen-2-ylchromen-8-yl)acetic acid
  • 2-(3-methoxy-4-oxo-2-thiophen-2-yl-chromen-8-yl)ethanoic acid
  • 2-[3-methoxy-4-oxo-2-(2-thienyl)chromen-8-yl]acetic acid
  • 2-[3-methoxy-4-oxo-2-(2-thienyl)-1-benzopyran-8-yl]acetic acid
  • 2-[3-methoxy-4-oxo-2-(2-thienyl)-8-chromenyl]acetic acid
  • 2-[4-keto-3-methoxy-2-(2-thienyl)chromen-8-yl]acetic acid
  • AIDS-149044
  • AIDS149044
  • NCI60_029613
  • NSC682720

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
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1771 0.3379 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.5018 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.1771 0.3379 0.3331
Trypanosoma brucei uridine phosphorylase 0.1473 0.2771 0.8164
Giardia lamblia UPL-1 0.1473 0.2771 0.272
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1771 0.3379 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1771 0.3379 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1771 0.3379 0.3742
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.5018 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1473 0.2771 0.8164
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.3545 0.6997 0.6975
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.1473 0.2771 0.272
Mycobacterium ulcerans purine nucleoside phosphorylase 0.5018 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.3696 0.7306 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1473 0.2771 0.272
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0709 0.1215 0.1152
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.5018 1 1
Schistosoma mansoni uridine phosphorylase 0.1473 0.2771 0.272
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1473 0.2771 0.272
Schistosoma mansoni methylthioadenosine phosphorylase 0.1473 0.2771 0.272
Echinococcus granulosus uridine phosphorylase 1 0.1473 0.2771 0.272
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.1473 0.2771 0.272
Schistosoma mansoni methylthioadenosine phosphorylase 0.1771 0.3379 0.3331
Mycobacterium leprae probable uridine phosphorylase 0.1473 0.2771 0.2771
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1771 0.3379 0.3331
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.3696 0.7306 1
Toxoplasma gondii phosphorylase family protein 0.1473 0.2771 0.3733
Brugia malayi MTAP 0.1771 0.3379 0.3331
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1473 0.2771 0.8164
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.1473 0.2771 0.2771
Schistosoma mansoni methylthioadenosine phosphorylase 0.1771 0.3379 0.3331
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Leishmania major nucleoside phosphorylase-like protein 0.1473 0.2771 0.8164
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.5018 1 1
Treponema pallidum uridine phosphorylase (udp) 0.3696 0.7306 1
Schistosoma mansoni voltage-gated potassium channel 0.0709 0.1215 0.1152
Mycobacterium tuberculosis Hypothetical protein 0.1473 0.2771 0.2771
Chlamydia trachomatis AMP nucleosidase 0.1473 0.2771 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0709 0.1215 0.1152
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.5018 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1473 0.2771 0.272
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1473 0.2771 0.272
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.5018 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.3545 0.6997 0.6975
Brugia malayi uridine phosphorylase family protein 0.1473 0.2771 0.272
Loa Loa (eye worm) uridine phosphorylase 0.1473 0.2771 0.2692
Mycobacterium tuberculosis Conserved hypothetical protein 0.1473 0.2771 0.2771
Trichomonas vaginalis conserved hypothetical protein 0.1473 0.2771 0.272
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1473 0.2771 0.272
Echinococcus multilocularis potassium voltage gated channel protein 0.0709 0.1215 0.1152
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1771 0.3379 0.3331
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.3545 0.6997 0.6975
Trypanosoma cruzi nucleoside phosphorylase, putative 0.1473 0.2771 0.8164
Plasmodium vivax purine nucleoside phosphorylase, putative 0.3696 0.7306 1
Leishmania major methylthioadenosine phosphorylase, putative 0.1771 0.3379 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0709 0.1215 0.1152
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0679 0.1152 0.1089
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.5018 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.3696 0.7306 1
Plasmodium falciparum purine nucleoside phosphorylase 0.3696 0.7306 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.3696 0.7306 0.7287
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.1473 0.2771 0.272
Toxoplasma gondii phosphorylase family protein 0.1473 0.2771 0.3733
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.1473 0.2771 0.272
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0709 0.1215 0.1152
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.3696 0.7306 1
Echinococcus granulosus purine nucleoside phosphorylase 0.5018 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.3696 0.7306 0.7287
Echinococcus multilocularis uridine phosphorylase 1 0.1473 0.2771 0.272
Echinococcus multilocularis purine nucleoside phosphorylase 0.5018 1 1
Loa Loa (eye worm) hypothetical protein 0.3545 0.6997 1
Mycobacterium tuberculosis Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase) 0.0298 0.0376 0.0376
Schistosoma mansoni uridine phosphorylase 0.1473 0.2771 0.272

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -7.154 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.986 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.273 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) Indirect antitumour effect was measured as cytotoxicity against murine macrophages; not detected ChEMBL. 12904070
IC50 (functional) = 212.7 uM Indirect antitumour effect was measured as cytotoxicity with human monocytes pretreated with compounds ChEMBL. 12904070
ND (functional) 0 In vitro cytotoxicity against the selected tumour cell line LoVoS arising from human colon adenocarcinoma was determined; not detected ChEMBL. 12904070
ND (functional) 0 In vitro cytotoxicity against the selected tumour cell line LoVoR arising from human colon adenocarcinoma was determined; not detected ChEMBL. 12904070
ND (functional) 0 Direct cytotoxicity against the selected tumour cell line 2008 was determined especially on ovarian adenocarcinoma derived cells; not detected ChEMBL. 12904070
ND (functional) 0 Direct cytotoxicity against the selected tumour cell line c13* was determined especially on ovarian adenocarcinoma derived cells; not detected ChEMBL. 12904070
ND (functional) 0 Indirect antitumour effect was measured as cytotoxicity against murine macrophages; not detected ChEMBL. 12904070
Potency ratio (functional) = 0.6 Potency ratio was determined against human monocytes versus DMXAA (Dimethylxanthenone-4-acetic acid); less potent ChEMBL. 12904070

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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