Detailed information for compound 1829527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.297 | Formula: C22H18Cl2N2O
  • H donors: 0 H acceptors: 0 LogP: 6.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C1=NN(C(C1)c1ccccc1Cl)c1ccc(cc1)Cl
  • InChi: 1S/C22H18Cl2N2O/c1-27-18-6-4-5-15(13-18)21-14-22(19-7-2-3-8-20(19)24)26(25-21)17-11-9-16(23)10-12-17/h2-13,22H,14H2,1H3
  • InChiKey: KUMBLYSNZBOCJE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0049 0.2195 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0079 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0061 0.3185 0.4267
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0079 0.473 0.6337
Mycobacterium ulcerans polyketide synthase 0.0074 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0079 0.473 0.6337
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0074 0.4337 0.0684
Mycobacterium ulcerans thioesterase TesA 0.0062 0.3283 0.4398
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0074 0.4337 0.581
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0069 0.3922 0.3889
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0049 0.2195 0.2941
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0062 0.3283 0.4398
Onchocerca volvulus Fatty acid synthase homolog 0.0134 0.9413 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0074 0.4337 0.581
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.3647 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.006 0.3102 0.4155
Loa Loa (eye worm) hypothetical protein 0.0042 0.1557 0.0823
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0066 0.3647 0.5
Mycobacterium ulcerans thioesterase 0.0062 0.3283 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0111 0.7465 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0062 0.3283 0.4398
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0066 0.3647 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0079 0.473 0.6337
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0066 0.3647 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0042 0.1609 0.2155
Entamoeba histolytica hypothetical protein, conserved 0.0066 0.3647 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0072 0.4144 0.5551
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0079 0.473 0.6337
Loa Loa (eye worm) fatty acid synthase 0.0073 0.4253 0.4318
Mycobacterium ulcerans Type I modular polyketide synthase 0.0074 0.4337 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0074 0.4337 0.581
Onchocerca volvulus 0.0129 0.9021 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0053 0.2515 0.3708
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0066 0.3647 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0048 0.2116 0.2574
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0066 0.3647 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0074 0.4337 0.581
Mycobacterium ulcerans polyketide synthase Pks9 0.0049 0.2195 0.2941
Entamoeba histolytica DNA repair and recombination protein, putative 0.0066 0.3647 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.003 0.0571 0.0765
Mycobacterium ulcerans Type I modular polyketide synthase 0.0074 0.4337 0.581
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0066 0.3647 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0079 0.473 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0079 0.473 0.6337
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0026 0.0188 0.0251
Mycobacterium leprae Polyketide synthase Pks13 0.0111 0.7465 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0074 0.4337 0.581
Loa Loa (eye worm) hypothetical protein 0.0125 0.8637 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.006 0.3102 0.4155
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0066 0.3647 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0074 0.4337 0.581
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0066 0.3647 0.5
Schistosoma mansoni hypothetical protein 0.0066 0.3647 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0066 0.3647 0.5
Giardia lamblia Rrm3p helicase 0.0066 0.3647 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0111 0.7465 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0079 0.473 0.6337
Mycobacterium ulcerans polyketide synthase Pks13 0.0111 0.7465 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.006 0.3102 0.4155
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0069 0.3922 0.5254
Mycobacterium leprae Probable polyketide synthase Pks1 0.0079 0.473 0.6337
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0079 0.473 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0053 0.2556 0.3424
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0072 0.4144 0.5551
Mycobacterium ulcerans Type I modular polyketide synthase 0.0074 0.4337 0.581

Activities

No activities found for this compound.

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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