Detailed information for compound 1600674

Basic information

Technical information
  • TDR Targets ID: 1600674
  • Name: (2S)-1-[4-[di(phenyl)methyl]piperazin-1-yl]-3 -[6-pyrrol-1-yl-2-(trifluoromethyl)purin-9-yl ]propan-2-ol
  • MW: 561.601 | Formula: C30H30F3N7O
  • H donors: 1 H acceptors: 4 LogP: 4.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](Cn1cnc2c1nc(nc2n1cccc1)C(F)(F)F)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C30H30F3N7O/c31-30(32,33)29-35-27(39-13-7-8-14-39)25-28(36-29)40(21-34-25)20-24(41)19-37-15-17-38(18-16-37)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,21,24,26,41H,15-20H2/t24-/m0/s1
  • InChiKey: VFBXJCJEIYPTQK-DEOSSOPVSA-N  

Network

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Synonyms

  • (2S)-1-[4-[di(phenyl)methyl]-1-piperazinyl]-3-[6-(1-pyrrolyl)-2-(trifluoromethyl)-9-purinyl]propan-2-ol

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
Toxoplasma gondii type I fatty acid synthase, putative 0.034 0.4726 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0312 0.4189 0.5614
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0301 0.3968 0.3915
Loa Loa (eye worm) fatty acid synthase 0.0318 0.4299 0.4347
Mycobacterium leprae Probable polyketide synthase Pks1 0.034 0.4726 0.6311
Mycobacterium ulcerans polyketide synthase Pks9 0.021 0.2189 0.2933
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0231 0.2601 0.3485
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.034 0.4726 0.6332
Mycobacterium ulcerans polyketide synthase 0.034 0.4726 0.6332
Onchocerca volvulus 0.0561 0.907 0.9285
Mycobacterium ulcerans fatty acid synthase Fas 0.0101 0.0042 0.0057
Loa Loa (eye worm) hypothetical protein 0.0539 0.8636 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0479 0.7463 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1549 0.0762
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.032 0.4333 0.5806
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.013 0.0613 0.0822
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0108 0.0179 0.024
Mycobacterium ulcerans Type I modular polyketide synthase 0.032 0.4333 0.5806
Mycobacterium ulcerans thioesterase TesA 0.0268 0.3328 0.446
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0101 0.0042 0.0057
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.034 0.4726 0.6332
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0257 0.3096 0.4148
Mycobacterium ulcerans thioesterase 0.0268 0.3328 0.446
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0301 0.3968 0.5316
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.032 0.4333 0.5806
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.032 0.4333 0.5806
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.034 0.4726 0.6311
Mycobacterium tuberculosis Polyketide synthase Pks12 0.034 0.4726 0.6332
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0261 0.3179 0.426
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.021 0.2189 0.2893
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.021 0.2189 0.2933
Mycobacterium ulcerans Type I modular polyketide synthase 0.032 0.4333 0.5806
Mycobacterium ulcerans Type I modular polyketide synthase 0.032 0.4333 0.5806
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0479 0.7463 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0268 0.3328 0.446
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.032 0.4333 0.5782
Onchocerca volvulus Fatty acid synthase homolog 0.0581 0.9464 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.032 0.4333 0.4333
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0257 0.3096 0.4148
Toxoplasma gondii type I fatty acid synthase, putative 0.0229 0.2559 0.3762
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0257 0.3096 0.4115
Brugia malayi AMP-binding enzyme family protein 0.0301 0.3968 0.3968
Mycobacterium leprae Polyketide synthase Pks13 0.0479 0.7463 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.032 0.4333 0.5782
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.034 0.4726 0.6332
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0209 0.216 0.2612
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.034 0.4726 0.6332
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.032 0.4333 0.5806
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0312 0.4189 0.5614
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.034 0.4726 0.6311
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0268 0.3328 0.4428
Mycobacterium ulcerans polyketide synthase 0.032 0.4333 0.5806
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0183 0.1652 0.2214
Mycobacterium ulcerans polyketide synthase Pks13 0.0479 0.7463 1

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -13 % Inactivation process of guinea pig cardiac Na channels expressed in xenopus oocytes was determined by measuring increase in current integral in presence of compound versus control at 10 uM ChEMBL. 7629798

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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