Detailed information for compound 1823092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.48 | Formula: C26H23N3O
  • H donors: 0 H acceptors: 2 LogP: 6.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1nc2c(n1c1ccccc1)cc(cc2)OCc1ccc2c(n1)cccc2)C
  • InChi: 1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3
  • InChiKey: DUSPRZSUFQRSKK-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 10A Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative Get druggable targets OG5_135363 All targets in OG5_135363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135363 All targets in OG5_135363

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cAMP-specific phosphodiesterase phosphodiesterase 10A 789 aa 666 aa 30.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.086 0.3386 0.4329
Mycobacterium ulcerans polyketide synthase 0.1117 0.4885 0.6357
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1117 0.4885 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0695 0.2425 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0846 0.3305 0.4155
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0323 0.0253 0.0052
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1052 0.4504 0.581
Brugia malayi AMP-binding enzyme family protein 0.0982 0.4101 0.407
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1052 0.4504 0.4475
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0289 0.0053 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1052 0.4504 0.5856
Giardia lamblia Methyltransferase like 2 0.0317 0.0215 0.5
Loa Loa (eye worm) hypothetical protein 0.1766 0.8677 1
Onchocerca volvulus 0.183 0.9049 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0695 0.2425 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1117 0.4885 0.6376
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0755 0.2775 0.3495
Mycobacterium leprae Probable polyketide synthase Pks1 0.1117 0.4885 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0982 0.4101 0.4726
Mycobacterium leprae Polyketide synthase Pks13 0.1572 0.754 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0876 0.3481 0.4459
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1019 0.4316 0.5599
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1117 0.4885 0.6357
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1117 0.4885 0.6376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0682 0.2348 0.2574
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0982 0.4101 0.5305
Onchocerca volvulus Fatty acid synthase homolog 0.1896 0.9431 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1052 0.4504 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1572 0.754 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1052 0.4504 0.5856
Leishmania major hypothetical protein, conserved 0.0317 0.0215 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0695 0.2425 0.2981
Mycobacterium ulcerans thioesterase TesA 0.0876 0.3481 0.443
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.033 0.0294 0.0108
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0361 0.0476 0.0356
Brugia malayi AMP-binding enzyme family protein 0.0323 0.0253 0.0202
Toxoplasma gondii type I fatty acid synthase, putative 0.1117 0.4885 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0425 0.0848 0.0864
Mycobacterium ulcerans thioesterase 0.0876 0.3481 0.443
Loa Loa (eye worm) acyl carrier protein 0.0484 0.1189 0.137
Mycobacterium ulcerans fatty acid synthase Fas 0.033 0.0294 0.0056
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1572 0.754 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1052 0.4504 0.581
Loa Loa (eye worm) hypothetical protein 0.0589 0.1805 0.208
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1117 0.4885 0.6337
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0289 0.0053 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1117 0.4885 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1019 0.4316 0.5599
Loa Loa (eye worm) fatty acid synthase 0.1038 0.4422 0.5096
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0598 0.1856 0.224
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1052 0.4504 0.5834
Trichomonas vaginalis conserved hypothetical protein 0.0317 0.0215 0.5
Brugia malayi Methyltransferase-like protein 4 0.0317 0.0215 0.0163
Mycobacterium ulcerans polyketide synthase 0.1052 0.4504 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1117 0.4885 0.6376
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1052 0.4504 0.5856
Mycobacterium ulcerans polyketide synthase Pks13 0.1572 0.754 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0749 0.2735 0.3708
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0846 0.3305 0.4188
Schistosoma mansoni methyltransferase-related 0.0317 0.0215 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.1052 0.4504 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0846 0.3305 0.4188
Mycobacterium ulcerans Type I modular polyketide synthase 0.1052 0.4504 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0876 0.3481 0.4398

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 92 nM Inhibition of human recombinant full length PDE10A2 expressed in SF9 cells infected with baculovirus expression system using cAMP as substrate incubated 30 mins prior to substrate addition measured after 60 mins by HTRF method ChEMBL. 24238902
IC50 (ADMET) = 2.8 uM Inhibition of CYP1A2 (unknown origin) after 20 mins by fluorescence assay ChEMBL. 24238902

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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