Detailed information for compound 1618985

Basic information

Technical information
  • TDR Targets ID: 1618985
  • Name: ethyl 2-ethoxy-5-[(6-ethoxy-5-ethoxycarbonyl- 2-hydroxy-4-oxo-1H-pyridin-3-yl)-(4-fluorophe nyl)methyl]-6-hydroxy-4-oxo-1H-pyridine-3-car boxylate
  • MW: 560.525 | Formula: C27H29FN2O10
  • H donors: 4 H acceptors: 6 LogP: 2.79 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1c(OCC)[nH]c(=O)c(c1O)C(c1c(=O)[nH]c(c(c1O)C(=O)OCC)OCC)c1ccc(cc1)F
  • InChi: 1S/C27H29FN2O10/c1-5-37-24-18(26(35)39-7-3)20(31)16(22(33)29-24)15(13-9-11-14(28)12-10-13)17-21(32)19(27(36)40-8-4)25(38-6-2)30-23(17)34/h9-12,15H,5-8H2,1-4H3,(H2,29,31,33)(H2,30,32,34)
  • InChiKey: KALQWLGRPVYYBZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-ethoxy-5-[(6-ethoxy-5-ethoxycarbonyl-2-hydroxy-4-oxo-1H-pyridin-3-yl)-(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-1H-pyridine-3-carboxylic acid ethyl ester
  • 5-[(5-carbethoxy-6-ethoxy-2-hydroxy-4-keto-1H-pyridin-3-yl)-(4-fluorophenyl)methyl]-2-ethoxy-6-hydroxy-4-keto-1H-pyridine-3-carboxylic acid ethyl ester
  • NSC722821

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
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0937 0.4254 0.4254
Mycobacterium ulcerans fatty acid synthase Fas 0.0303 0.0043 0.0058
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0997 0.4653 0.6264
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0761 0.3085 0.4153
Mycobacterium ulcerans polyketide synthase 0.0937 0.4254 0.5727
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0303 0.0043 0.0058
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0937 0.4254 0.5727
Mycobacterium ulcerans thioesterase TesA 0.0805 0.3374 0.4543
Mycobacterium ulcerans polyketide synthase 0.0997 0.4653 0.6264
Mycobacterium leprae Polyketide synthase Pks13 0.1415 0.7428 1
Mycobacterium ulcerans thioesterase 0.0805 0.3374 0.4543
Brugia malayi AMP-binding enzyme family protein 0.0902 0.4022 0.4022
Loa Loa (eye worm) hypothetical protein 0.0513 0.1432 0.0595
Toxoplasma gondii type I fatty acid synthase, putative 0.0997 0.4653 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0937 0.4254 0.5703
Loa Loa (eye worm) hypothetical protein 0.1594 0.8617 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1415 0.7428 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0303 0.0043 0.0058
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0902 0.4022 0.3986
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0937 0.4254 0.5727
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1415 0.7428 1
Onchocerca volvulus Fatty acid synthase homolog 0.1741 0.9595 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.061 0.2081 0.2801
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0997 0.4653 0.6264
Mycobacterium ulcerans Type I modular polyketide synthase 0.0937 0.4254 0.5727
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0749 0.3 0.4005
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0391 0.0622 0.0837
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0805 0.3374 0.4511
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0937 0.4254 0.5727
Toxoplasma gondii type I fatty acid synthase, putative 0.0688 0.2595 0.3916
Mycobacterium ulcerans polyketide synthase Pks9 0.061 0.2081 0.2801
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0749 0.3 0.4039
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0694 0.2637 0.355
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0936 0.4247 0.5718
Mycobacterium tuberculosis Probable thioesterase TesA 0.0805 0.3374 0.4543
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0997 0.4653 0.6264
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0937 0.4254 0.5727
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0749 0.3 0.4039
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0936 0.4247 0.5718
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0997 0.4653 0.6242
Loa Loa (eye worm) fatty acid synthase 0.0953 0.4359 0.4426
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.061 0.2081 0.2759
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0997 0.4653 0.6264
Mycobacterium ulcerans Type I modular polyketide synthase 0.0937 0.4254 0.5727
Mycobacterium ulcerans polyketide synthase Pks13 0.1415 0.7428 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0902 0.4022 0.5415
Onchocerca volvulus 0.1681 0.9196 0.9285
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0627 0.219 0.2719
Mycobacterium leprae Probable polyketide synthase Pks1 0.0997 0.4653 0.6242
Mycobacterium ulcerans Type I modular polyketide synthase 0.0937 0.4254 0.5727
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0997 0.4653 0.6242
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0549 0.1675 0.2255
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0937 0.4254 0.5703
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0997 0.4653 0.6264

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.835 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) -5.08 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) -4.999 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) -4.955 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) -4.893 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
GI50 (functional) -4.892 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) -4.832 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) -4.788 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) -4.765 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) -4.71 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

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

No literature references available for this target.

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