Detailed information for compound 1621801

Basic information

Technical information
  • TDR Targets ID: 1621801
  • Name: 6-[2-(4-phenylpiperazin-1-yl)acetyl]-3H-1,3-b enzoxazol-2-one
  • MW: 337.372 | Formula: C19H19N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)oc(=O)[nH]2)CN1CCN(CC1)c1ccccc1
  • InChi: 1S/C19H19N3O3/c23-17(14-6-7-16-18(12-14)25-19(24)20-16)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,24)
  • InChiKey: HQRCKGFZXWPQBR-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-[1-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3H-1,3-benzoxazol-2-one
  • 6-[2-(4-phenylpiperazin-1-yl)ethanoyl]-3H-1,3-benzoxazol-2-one
  • 2(3H)-Benzoxazolone, 6-[(4-phenyl-1-piperazinyl)acetyl]-
  • NSC690659
  • AIDS048568
  • NCI60_032548
  • AIDS-048568

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 tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0781 0.4241 0.5714
Mycobacterium ulcerans polyketide synthase 0.0831 0.464 0.6252
Loa Loa (eye worm) hypothetical protein 0.1329 0.8614 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0831 0.464 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0831 0.464 0.6231
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0254 0.0043 0.0058
Loa Loa (eye worm) hypothetical protein 0.0426 0.1413 0.0567
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0507 0.2062 0.2737
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0781 0.4241 0.5714
Mycobacterium tuberculosis Probable thioesterase TesA 0.0673 0.3382 0.4557
Mycobacterium ulcerans thioesterase 0.0673 0.3382 0.4557
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0831 0.464 0.6252
Mycobacterium leprae Polyketide synthase Pks13 0.118 0.7422 1
Mycobacterium ulcerans polyketide synthase 0.0781 0.4241 0.5714
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0781 0.4241 0.5689
Onchocerca volvulus 0.1405 0.9217 0.9285
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0831 0.464 0.6252
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0781 0.4241 0.5714
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0524 0.2195 0.2738
Toxoplasma gondii type I fatty acid synthase, putative 0.0575 0.2601 0.3943
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0783 0.4257 0.5736
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0831 0.464 0.6252
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0673 0.3382 0.4525
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0831 0.464 0.6252
Brugia malayi AMP-binding enzyme family protein 0.0754 0.4032 0.4032
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0459 0.1679 0.2262
Mycobacterium tuberculosis Polyketide synthase Pks13 0.118 0.7422 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0831 0.464 0.6231
Mycobacterium ulcerans polyketide synthase Pks13 0.118 0.7422 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0831 0.464 0.6252
Onchocerca volvulus Fatty acid synthase homolog 0.1455 0.9617 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0623 0.2984 0.3986
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0507 0.2062 0.2779
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.058 0.2643 0.3561
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0781 0.4241 0.5714
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0754 0.4032 0.3997
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0623 0.2984 0.4021
Loa Loa (eye worm) fatty acid synthase 0.0797 0.4369 0.4439
Mycobacterium ulcerans fatty acid synthase Fas 0.0254 0.0043 0.0058
Mycobacterium ulcerans thioesterase TesA 0.0673 0.3382 0.4557
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0831 0.464 0.6231
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0781 0.4241 0.5689
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0781 0.4241 0.4241
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0251 0.002 0.0027
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0633 0.3069 0.4135
Mycobacterium ulcerans polyketide synthase Pks9 0.0507 0.2062 0.2779
Mycobacterium ulcerans Type I modular polyketide synthase 0.0781 0.4241 0.5714
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.118 0.7422 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0781 0.4241 0.5714
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0754 0.4032 0.5432
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0326 0.0623 0.084
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0783 0.4257 0.5736
Mycobacterium ulcerans Type I modular polyketide synthase 0.0781 0.4241 0.5714
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0623 0.2984 0.4021

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.438 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 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 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 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 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 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 MALME-3M Melanoma 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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