Detailed information for compound 1759794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.562 | Formula: C22H28N6OS
  • H donors: 1 H acceptors: 4 LogP: 3.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1
  • InChi: 1S/C22H28N6OS/c1-4-27-11-5-7-16(27)13-24-21(29)17-14-25-28(20(17)15(2)3)22-23-10-9-18(26-22)19-8-6-12-30-19/h6,8-10,12,14-16H,4-5,7,11,13H2,1-3H3,(H,24,29)
  • InChiKey: OOCIVEAKUUAJAJ-UHFFFAOYSA-N  


Substructure search Similarity search

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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0087 0.4229 0.5689
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0036 0.0619 0.0834
Mycobacterium ulcerans polyketide synthase 0.0087 0.4229 0.5689
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0092 0.463 0.623
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0087 0.4229 0.5702
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0131 0.7417 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0087 0.4229 0.3849
Leishmania major cytochrome p450-like protein 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0036 0.0619 0.0805
Onchocerca volvulus 0.0156 0.9216 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0092 0.463 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0036 0.0619 0.0805
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0045 0.1256 0.1589
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0051 0.1663 0.2242
Mycobacterium ulcerans polyketide synthase Pks13 0.0131 0.7417 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0036 0.0619 0.5
Leishmania major cytochrome p450-like protein 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0036 0.0619 0.0805
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0036 0.0619 0.5
Schistosoma mansoni cytochrome P450 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0036 0.0619 0.0805
Mycobacterium ulcerans polyketide synthase Pks9 0.0056 0.2046 0.2736
Mycobacterium leprae Probable polyketide synthase Pks1 0.0092 0.463 0.623
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0036 0.0619 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0092 0.463 0.623
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0084 0.402 0.5421
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0036 0.0619 0.0834
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0036 0.0619 0.0805
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0084 0.402 0.4256
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0092 0.463 0.623
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0069 0.297 0.3985
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0075 0.3369 0.4526
Loa Loa (eye worm) fatty acid synthase 0.0088 0.4358 0.4679
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0131 0.7417 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0087 0.4229 0.5702
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0036 0.0619 0.0834
Mycobacterium ulcerans Type I modular polyketide synthase 0.0087 0.4229 0.5689
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0.0619 0.0805
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0036 0.0619 0.0805
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0036 0.0619 0.0834
Loa Loa (eye worm) acyl carrier protein 0.0041 0.0963 0.043
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0087 0.4229 0.5702
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0056 0.2046 0.2736
Leishmania major cytochrome p450-like protein 0.0036 0.0619 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0069 0.297 0.3985
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0036 0.0619 0.0834
Mycobacterium ulcerans Type I modular polyketide synthase 0.0087 0.4229 0.5689
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0092 0.463 0.6242
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0092 0.463 0.623
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0036 0.0619 0.0834
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0036 0.0619 0.0805
Schistosoma mansoni hypothetical protein 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0036 0.0619 0.0805
Mycobacterium ulcerans thioesterase 0.0075 0.3369 0.4526
Mycobacterium ulcerans polyketide synthase 0.0092 0.463 0.623
Loa Loa (eye worm) hypothetical protein 0.0148 0.8611 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0036 0.0619 0.0834
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0036 0.0619 0.0834
Toxoplasma gondii type I fatty acid synthase, putative 0.0064 0.2587 0.4907
Echinococcus multilocularis 0.0036 0.0619 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0036 0.0619 0.0834
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0036 0.0619 0.0805
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0087 0.4246 0.5725
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0064 0.2629 0.3544
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0036 0.0619 0.0805
Trypanosoma brucei cytochrome P450, putative 0.0036 0.0619 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0036 0.0619 0.5
Brugia malayi AMP-binding enzyme family protein 0.0084 0.402 0.3626
Mycobacterium leprae Polyketide synthase Pks13 0.0131 0.7417 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0058 0.218 0.3892
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0092 0.463 0.6242
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0087 0.4246 0.5725
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0092 0.463 0.6242
Mycobacterium leprae putative cytochrome p450 0.0036 0.0619 0.0805
Loa Loa (eye worm) hypothetical protein 0.0047 0.1395 0.0972
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0036 0.0605 0.0816
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0036 0.0619 0.0834
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0036 0.0619 0.0805
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.007 0.3055 0.4119
Mycobacterium ulcerans Type I modular polyketide synthase 0.0087 0.4229 0.5689
Mycobacterium leprae Conserved hypothetical protein 0.0036 0.0619 0.0805
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0036 0.0619 0.0805
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0087 0.4229 0.5689
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0036 0.0619 0.0834
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0036 0.0619 0.0805
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0036 0.0619 0.0834
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0036 0.0619 0.0805
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0056 0.2046 0.2736
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0069 0.297 0.3985
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0028 0.0023 0.0032
Mycobacterium ulcerans thioesterase TesA 0.0075 0.3369 0.4526
Echinococcus granulosus cytochrome P450 2K1 0.0036 0.0619 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0036 0.0619 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0036 0.0619 0.0805
Onchocerca volvulus Fatty acid synthase homolog 0.0162 0.9617 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0036 0.0619 0.0834
Mycobacterium tuberculosis Probable thioesterase TesA 0.0075 0.3369 0.4543
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0087 0.4229 0.5689
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0036 0.0619 0.0834

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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