Detailed information for compound 231826

Basic information

Technical information
  • TDR Targets ID: 231826
  • Name: (5-chloropyridin-3-yl) 2-oxo-6-(propanoyloxym ethyl)chromene-3-carboxylate
  • MW: 387.771 | Formula: C19H14ClNO6
  • H donors: 0 H acceptors: 4 LogP: 3.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)OCc1ccc2c(c1)cc(c(=O)o2)C(=O)Oc1cncc(c1)Cl
  • InChi: 1S/C19H14ClNO6/c1-2-17(22)25-10-11-3-4-16-12(5-11)6-15(19(24)27-16)18(23)26-14-7-13(20)8-21-9-14/h3-9H,2,10H2,1H3
  • InChiKey: SMIXYAWTUGVYBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5-chloro-3-pyridyl) 2-oxo-6-(propanoyloxymethyl)chromene-3-carboxylate
  • 2-oxo-6-(1-oxopropoxymethyl)-1-benzopyran-3-carboxylic acid (5-chloro-3-pyridyl) ester
  • 2-keto-6-(propionyloxymethyl)chromene-3-carboxylic acid (5-chloro-3-pyridyl) ester
  • 2-oxo-6-(1-oxopropoxymethyl)-3-chromenecarboxylic acid (5-chloro-3-pyridyl) ester
  • NCI60_040297
  • NSC716539

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
Echinococcus granulosus thymidylate synthase 0.2251 0.7888 0.7888
Echinococcus granulosus protein kinase C gamma type 0.2319 0.8215 0.8215
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2693 1 1
Loa Loa (eye worm) thymidylate synthase 0.2251 0.7888 1
Echinococcus granulosus protein kinase c iota type 0.0902 0.1444 0.1444
Echinococcus multilocularis Protein kinase C, brain isozyme 0.2693 1 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.1802 0.5745 0.6255
Brugia malayi protein kinase C II. 0.1556 0.4569 0.4112
Entamoeba histolytica PH domain containing protein kinase, putative 0.06 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1071 0.225 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2251 0.7888 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1556 0.4569 0.4201
Mycobacterium ulcerans thymidylate synthase 0.2251 0.7888 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 1
Echinococcus multilocularis thymidylate synthase 0.2251 0.7888 0.7532
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2251 0.7888 0.5
Brugia malayi thymidylate synthase 0.2251 0.7888 1
Echinococcus multilocularis serine threonine protein kinase 0.2319 0.8215 0.7914
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 0.5
Loa Loa (eye worm) hypothetical protein 0.1581 0.4689 0.4411
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 0.7532
Loa Loa (eye worm) hypothetical protein 0.1725 0.5377 0.5612
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 0.5
Loa Loa (eye worm) hypothetical protein 0.1427 0.3949 0.3119
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.1725 0.5377 0.4596
Schistosoma mansoni serine/threonine protein kinase 0.1556 0.4569 0.3652
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2251 0.7888 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2693 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.1725 0.5377 0.5377
Echinococcus granulosus protein kinase c epsilon type 0.1556 0.4569 0.4569
Loa Loa (eye worm) hypothetical protein 0.2099 0.7162 0.8731
Echinococcus multilocularis serine:threonine protein kinase N2 0.1117 0.247 0.1199
Onchocerca volvulus 0.2251 0.7888 1
Brugia malayi Protein kinase c protein 2 0.2176 0.753 0.9364
Echinococcus multilocularis protein kinase c epsilon type 0.1556 0.4569 0.3652
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2251 0.7888 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.1725 0.5377 0.4596

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.37 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) -4.282 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) -4.199 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.176 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) -4.077 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 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 ACHN 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 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 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 SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Ki/KI (binding) M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit the Alpha-CT(Bovine alpha-chymotrypsin) enzyme; No inactivation at 10 microM ChEMBL. 10514286
Ki/KI (binding) M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit human thrombin. ChEMBL. 10514286
Ki/KI (binding) NI 0 M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit the Alpha-CT(Bovine alpha-chymotrypsin) enzyme; No inactivation at 10 microM ChEMBL. 10514286
Ki/KI (binding) NI 0 M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit human thrombin. ChEMBL. 10514286
Ki/KI (binding) = 62000 M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit the HLE(Human Leukocyte Elastase) enzyme. ChEMBL. 10514286
Ki/KI (binding) = 62000 M-1 s-1 Evaluation of kinetic parameter Ki/KI(1/M.1/S) by its ability to inhibit the HLE(Human Leukocyte Elastase) enzyme. ChEMBL. 10514286

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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