Detailed information for compound 1399407

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.589 | Formula: C26H29N3O7S
  • H donors: 0 H acceptors: 5 LogP: 2.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CCCN(c1ccc(cc1)C)C(=O)COC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
  • InChi: 1S/C26H29N3O7S/c1-19-3-5-21(6-4-19)29(12-2-11-27)25(30)18-36-26(31)20-9-13-28(14-10-20)37(32,33)22-7-8-23-24(17-22)35-16-15-34-23/h3-8,17,20H,2,9-10,12-16,18H2,1H3
  • InChiKey: FVIYEDGDRHVFMJ-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 leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0109 0.172
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.0189 0.1243
Loa Loa (eye worm) fatty acid synthase 0.0025 0.0166 0.0618
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.03 0.1129
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0223 0.084
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.021
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0285 0.088
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0223 0.084
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.017 0.1051
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.016 0.1209
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.0189 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0109 0.0445
Giardia lamblia Glycogen phosphorylase 0.0229 0.2656 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.0189 0.481
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0048 0.0449 0.1511
Echinococcus multilocularis glycogen phosphorylase 0.0229 0.2656 0.2656
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.017 0.1301
Onchocerca volvulus 0.0044 0.04 0.1001
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0366 0.0366
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0366 0.1378
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0223 0.0223
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.017 0.4065
Schistosoma mansoni hypothetical protein 0.003 0.0223 0.084
Onchocerca volvulus Glycogen phosphorylase homolog 0.0229 0.2656 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.1053 0.3964
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0223 0.0834
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.021
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0099 0.1068 1
Echinococcus granulosus peregrin 0.003 0.0223 0.084
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.03 0.1129
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0056 0.0056
Echinococcus granulosus GPCR family 2 0.0016 0.0056 0.021
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0611 0.2297
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.017 0.1301
Echinococcus multilocularis glycogen phosphorylase 0.0229 0.2656 0.2656
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.0189 0.1488
Loa Loa (eye worm) hypothetical protein 0.0026 0.0174 0.0648
Mycobacterium ulcerans polyketide synthase 0.0025 0.017 0.1051
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.021
Trichomonas vaginalis glycogen phosphorylase, putative 0.0229 0.2656 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.0038 0.0324 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0223 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0082 0.0452
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0038 0.0324 0.2792
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0149 0.036
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.03 0.03
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.0149 0.0557
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.0189 0.1488
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0174 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.0113 0.0752
Brugia malayi hypothetical protein 0.0017 0.0062 0.0024
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.0189 0.1243
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0223 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.1053 0.1053
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.017 0.1051
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0014 0.0033 0.0118
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.017 0.1301
Echinococcus granulosus glycogen phosphorylase 0.0229 0.2656 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0174 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.0118 0.0798
Onchocerca volvulus Fatty acid synthase homolog 0.0046 0.042 0.1079
Loa Loa (eye worm) hypothetical protein 0.0051 0.0484 0.1816
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.0189 0.481
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0056 0.021
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0482 0.1639
Loa Loa (eye worm) hypothetical protein 0.0035 0.0285 0.1066
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.0118 0.2064
Brugia malayi hypothetical protein 0.0026 0.0174 0.0454
Echinococcus granulosus glycogen phosphorylase 0.0229 0.2656 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0038 0.0324 0.2792
Loa Loa (eye worm) hypothetical protein 0.0051 0.0482 0.181
Onchocerca volvulus Alhambra homolog 0.003 0.0223 0.0294
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0149 0.1103
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.016 0.1209
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0061 0.2153
Loa Loa (eye worm) hypothetical protein 0.003 0.0223 0.0834
Leishmania major hypothetical protein, conserved 0.0026 0.0174 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0482 0.1639
Echinococcus multilocularis peregrin 0.003 0.0223 0.0223
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0056 0.0204
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0099 0.1068 1
Schistosoma mansoni hypothetical protein 0.0035 0.0285 0.1072
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.0189 0.1488
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0174 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.017 0.1051
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.03 0.1123
Schistosoma mansoni glycogen phosphorylase 0.0229 0.2656 1
Brugia malayi PHD-finger family protein 0.003 0.0223 0.0644
Mycobacterium ulcerans polyketide synthase 0.0027 0.0189 0.1243
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.008 0.3101
Brugia malayi jmjC domain containing protein 0.0036 0.03 0.0939
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.0189 0.8363
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.017 0.4065
Schistosoma mansoni hypothetical protein 0.0016 0.0056 0.021
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0109 0.0445
Entamoeba histolytica glycogen phosphorylase, putative 0.0229 0.2656 1
Mycobacterium ulcerans thioesterase TesA 0.0021 0.0118 0.0534
Schistosoma mansoni glycogen phosphorylase 0.0099 0.1068 0.4021
Plasmodium vivax hypothetical protein, conserved 0.003 0.0223 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0056 0.0056
Mycobacterium ulcerans polyketide synthase Pks13 0.0038 0.0324 0.2585
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.03 0.1129
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.017 0.0439
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0482 0.181
Schistosoma mansoni glycogen phosphorylase 0.0229 0.2656 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0229 0.2656 0.5
Brugia malayi carbohydrate phosphorylase 0.0229 0.2656 1
Mycobacterium ulcerans thioesterase 0.0021 0.0118 0.0534
Chlamydia trachomatis glycogen phosphorylase 0.0229 0.2656 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.0229 0.2656 1
Echinococcus granulosus Glycosyl transferase family 35 0.0229 0.2656 1
Schistosoma mansoni jumonji domain containing protein 0.0078 0.0807 0.304
Entamoeba histolytica glycogen phosphorylase, putative 0.0229 0.2656 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.017 0.1051
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0174 0.7618
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0223 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0382 0.1431
Brugia malayi jmjC domain containing protein 0.0098 0.1053 0.3834
Loa Loa (eye worm) hypothetical protein 0.0016 0.0056 0.0204
Brugia malayi Bromodomain containing protein 0.003 0.0223 0.0644
Echinococcus multilocularis Glycosyl transferase, family 35 0.0229 0.2656 0.2656
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0056 0.021

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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.
 
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

No literature references available for this target.

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