Detailed information for compound 1618990

Basic information

Technical information
  • TDR Targets ID: 1618990
  • Name: 5-(2,4-dimethoxypyrimidin-5-yl)pent-1-en-4-yn -3-ol
  • MW: 220.225 | Formula: C11H12N2O3
  • H donors: 1 H acceptors: 3 LogP: 1.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(C#Cc1cnc(nc1OC)OC)O
  • InChi: 1S/C11H12N2O3/c1-4-9(14)6-5-8-7-12-11(16-3)13-10(8)15-2/h4,7,9,14H,1H2,2-3H3
  • InChiKey: DZBXBBJATGTWHR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(2,4-dimethoxy-5-pyrimidinyl)pent-1-en-4-yn-3-ol
  • 5-(2,4-Dimethoxy-5-pyrimidinyl)-1-penten-4-yn-3-ol
  • AIDS-148436
  • AIDS148436
  • NSC680727
  • NCI60_028775

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
Mycobacterium ulcerans fatty acid synthase Fas 0.0272 0.0043 0.0058
Mycobacterium ulcerans thioesterase 0.0721 0.3379 0.4552
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0808 0.4029 0.3993
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0621 0.2641 0.3557
Mycobacterium ulcerans polyketide synthase 0.0891 0.4645 0.6256
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0837 0.4245 0.5694
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0668 0.299 0.4027
Mycobacterium ulcerans Type I modular polyketide synthase 0.0837 0.4245 0.5719
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1265 0.7424 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0891 0.4645 0.6256
Loa Loa (eye worm) fatty acid synthase 0.0853 0.4365 0.4434
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.035 0.0623 0.0839
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0891 0.4645 0.6235
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0837 0.4245 0.4245
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.027 0.0028 0.0038
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1265 0.7424 1
Onchocerca volvulus Fatty acid synthase homolog 0.1559 0.9609 1
Mycobacterium ulcerans polyketide synthase 0.0837 0.4245 0.5719
Mycobacterium ulcerans thioesterase TesA 0.0721 0.3379 0.4552
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0837 0.4245 0.5694
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0668 0.299 0.4027
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0837 0.4245 0.5719
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0891 0.4645 0.6235
Mycobacterium ulcerans polyketide synthase Pks13 0.1265 0.7424 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0721 0.3379 0.4552
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0891 0.4645 0.6256
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0838 0.4254 0.573
Mycobacterium ulcerans Type I modular polyketide synthase 0.0837 0.4245 0.5719
Toxoplasma gondii type I fatty acid synthase, putative 0.0616 0.2599 0.3934
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0891 0.4645 0.6256
Brugia malayi AMP-binding enzyme family protein 0.0808 0.4029 0.4029
Mycobacterium ulcerans Type I modular polyketide synthase 0.0837 0.4245 0.5719
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0272 0.0043 0.0058
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0544 0.2069 0.2744
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0668 0.299 0.3992
Mycobacterium leprae Probable polyketide synthase Pks1 0.0891 0.4645 0.6235
Loa Loa (eye worm) hypothetical protein 0.0457 0.1419 0.0576
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0891 0.4645 0.6256
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0544 0.2069 0.2786
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0721 0.3379 0.4521
Mycobacterium ulcerans polyketide synthase Pks9 0.0544 0.2069 0.2786
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0561 0.2193 0.2731
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0891 0.4645 0.6256
Onchocerca volvulus 0.1506 0.921 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0891 0.4645 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0838 0.4254 0.573
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0837 0.4245 0.5719
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0837 0.4245 0.5719
Loa Loa (eye worm) hypothetical protein 0.1425 0.8615 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0837 0.4245 0.5719
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0808 0.4029 0.5427
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.068 0.3074 0.4141
Mycobacterium leprae Polyketide synthase Pks13 0.1265 0.7424 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0492 0.1678 0.226

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.764 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 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 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 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 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 HOP-92 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 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
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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.