Detailed information for compound 1088447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.898 | Formula: C21H23ClN6O4
  • H donors: 3 H acceptors: 6 LogP: 2.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(c1nc(Cl)nc2c1nc[nH]2)C1CC1)N[C@H](C(=O)OCc1ccccc1)[C@H](O)C
  • InChi: 1S/C21H23ClN6O4/c1-12(29)16(20(31)32-10-13-5-3-2-4-6-13)25-15(30)9-28(14-7-8-14)19-17-18(24-11-23-17)26-21(22)27-19/h2-6,11-12,14,16,29H,7-10H2,1H3,(H,25,30)(H,23,24,26,27)/t12-,16+/m1/s1
  • InChiKey: ULGIXCNZVGQWFF-WBMJQRKESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0743 0.0659
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Echinococcus granulosus FTZ F1 alpha 0.0019 0.019 0.0101
Loa Loa (eye worm) hypothetical protein 0.0247 0.8855 0.8845
Schistosoma mansoni hypothetical protein 0.003 0.0604 0.1122
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0046 0.1206 0.581
Schistosoma mansoni hypothetical protein 0.002 0.0224 0.0388
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0049 0.1315 0.6337
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.019 0.0101
Brugia malayi PHD-finger family protein 0.0028 0.0518 0.0335
Echinococcus multilocularis zinc finger protein 0.0019 0.0185 0.0096
Loa Loa (eye worm) hypothetical protein 0.0048 0.1282 0.1204
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0518 0.1854
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0031 0.0611 0.2941
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.019 0.0101
Schistosoma mansoni retinoic acid receptor RXR 0.0019 0.019 0.0321
Loa Loa (eye worm) steroid hormone receptor 0.0019 0.019 0.0101
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0049 0.1315 0.6337
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.2953 0.2889
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0296 0.0527
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0037 0.0863 0.4155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.009 0.0128
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0046 0.1206 0.581
Brugia malayi jmjC domain containing protein 0.0036 0.0815 0.0637
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0019 0.019 0.0101
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Onchocerca volvulus Fatty acid synthase homolog 0.0083 0.2618 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0518 0.0432
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0518 0.0432
Onchocerca volvulus 0.0043 0.1091 0.3711
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0069 0.2076 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0033 0.0699 0.3708
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0019 0.019 0.0101
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0049 0.1315 0.6337
Brugia malayi photoreceptor-specific nuclear receptor 0.0247 0.8855 0.8833
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0046 0.1206 0.581
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0069 0.2076 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0019 0.019 0.0101
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0038 0.0913 0.4398
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1695 0.162
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Schistosoma mansoni jumonji domain containing protein 0.0073 0.2232 0.4269
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0113 0.0023
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1657 0.1582
Mycobacterium ulcerans thioesterase TesA 0.0038 0.0913 0.4398
Brugia malayi Bromodomain containing protein 0.0038 0.089 0.0713
Mycobacterium leprae Probable polyketide synthase Pks1 0.0049 0.1315 0.6337
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0019 0.019 0.0101
Schistosoma mansoni thyroid hormone receptor 0.0019 0.019 0.0321
Schistosoma mansoni hypothetical protein 0.0151 0.5197 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Loa Loa (eye worm) hypothetical protein 0.0038 0.0892 0.081
Mycobacterium ulcerans thioesterase 0.0038 0.0913 0.4398
Echinococcus multilocularis muscleblind protein 0.0277 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0046 0.1206 0.581
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 0.019 0.0101
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0937 0.0855
Mycobacterium ulcerans Type I modular polyketide synthase 0.0046 0.1206 0.581
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0043 0.1091 0.5254
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0045 0.1152 0.5551
Schistosoma mansoni steroid hormone receptor ad4bp 0.0019 0.019 0.0321
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0019 0.019 0.0321
Schistosoma mansoni hypothetical protein 0.0151 0.5197 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0049 0.1315 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Echinococcus multilocularis ecdysone induced protein 78C 0.0019 0.019 0.0101
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0518 0.0432
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0043 0.1091 0.101
Echinococcus granulosus peregrin 0.003 0.0607 0.0522
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0016 0.0052 0.0251
Mycobacterium ulcerans Type I modular polyketide synthase 0.0046 0.1206 0.581
Loa Loa (eye worm) hypothetical protein 0.007 0.211 0.2039
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0518 0.0955
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0815 0.0732
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0019 0.019 0.0321
Loa Loa (eye worm) hypothetical protein 0.0042 0.1053 0.0972
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.019 0.0101
Mycobacterium ulcerans polyketide synthase Pks13 0.0069 0.2076 1
Schistosoma mansoni hypothetical protein 0.0028 0.0518 0.0955
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0031 0.0611 0.2941
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.019 0.0101
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.08 0.0717
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0046 0.1206 0.1036
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0049 0.1315 0.6337
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0019 0.019 0.0101
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.383 0.3774
Echinococcus granulosus zinc finger protein 0.0019 0.0185 0.0096
Schistosoma mansoni nuclear hormone receptor 0.0019 0.019 0.0321
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0046 0.1206 0.581
Loa Loa (eye worm) hypothetical protein 0.0026 0.0433 0.0346
Loa Loa (eye worm) fatty acid synthase 0.0046 0.1183 0.1103
Loa Loa (eye worm) acyl carrier protein 0.0021 0.0256 0.0168
Echinococcus granulosus muscleblind protein 0.0277 1 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.003 0.0588 0.2574
Echinococcus multilocularis FTZ F1 alpha 0.0019 0.019 0.0101
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0019 0.019 0.0101
Loa Loa (eye worm) hypothetical protein 0.0277 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.009 0.0128
Echinococcus multilocularis peregrin 0.003 0.0607 0.0522
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0296 0.0209
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0518 0.5
Onchocerca volvulus 0.008 0.2508 0.955
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0019 0.019 0.0101
Schistosoma mansoni thyroid hormone receptor 0.0019 0.019 0.0321
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.1139 0.1059
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0019 0.0159 0.0765
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0815 0.153
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 0.019 0.0101
Brugia malayi AMP-binding enzyme family protein 0.0043 0.1091 0.0918
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0049 0.1315 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0033 0.0711 0.3424
Echinococcus multilocularis geminin 0.0151 0.5197 0.5154
Brugia malayi jmjC domain containing protein 0.0092 0.2953 0.2817
Schistosoma mansoni bromodomain containing protein 0.0063 0.183 0.3492
Mycobacterium leprae Polyketide synthase Pks13 0.0069 0.2076 1
Schistosoma mansoni RAR-like nuclear receptor 0.0019 0.019 0.0321
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0049 0.1315 0.6337
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.383 0.3774
Giardia lamblia PHD finger protein 15 0.0028 0.0518 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0019 0.019 0.0321
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0045 0.1152 0.5551
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 0.019 0.0101
Trypanosoma cruzi ISWI complex protein 0.0015 0.0024 0.5
Brugia malayi Bromodomain containing protein 0.003 0.0607 0.0425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 0.019 0.0101
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0019 0.019 0.0321
Loa Loa (eye worm) hypothetical protein 0.0078 0.2402 0.2333
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0019 0.019 0.0101
Plasmodium falciparum phd finger protein, putative 0.0028 0.0518 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0019 0.019 0.0321
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0815 0.153
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.009 0.0128
Brugia malayi Bromodomain containing protein 0.0074 0.2271 0.2122
Mycobacterium ulcerans polyketide synthase Pks9 0.0031 0.0611 0.2941
Onchocerca volvulus Alhambra homolog 0.0028 0.0518 0.1352
Loa Loa (eye worm) hypothetical protein 0.0277 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.1139 0.0968
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0815 0.0732
Brugia malayi PHD-finger family protein 0.0025 0.0385 0.02
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0518 0.1854
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0037 0.0863 0.4155
Schistosoma mansoni zinc finger protein 0.0019 0.0185 0.0311
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0019 0.019 0.0321
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0087 0.2781 0.2641
Trypanosoma brucei ISWI complex protein 0.0015 0.0024 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 0.019 0.0101
Mycobacterium tuberculosis Probable thioesterase TesA 0.0038 0.0913 0.4398
Loa Loa (eye worm) hypothetical protein 0.0044 0.1139 0.1059
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.2953 0.2889
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0038 0.0886 0.4267
Echinococcus granulosus geminin 0.0151 0.5197 0.5154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 0.019 0.0101
Echinococcus multilocularis thyroid hormone receptor alpha 0.0019 0.019 0.0101
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0046 0.1206 0.581
Loa Loa (eye worm) hypothetical protein 0.004 0.0981 0.09
Loa Loa (eye worm) hypothetical protein 0.0028 0.0518 0.0432
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0937 0.0855
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0604 0.0422
Mycobacterium ulcerans polyketide synthase 0.0049 0.1315 0.6337
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0296 0.0209
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0224 0.0136
Mycobacterium ulcerans Type I modular polyketide synthase 0.0046 0.1206 0.581
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.08 0.0717
Mycobacterium ulcerans polyketide synthase 0.0046 0.1206 0.581
Brugia malayi MH2 domain containing protein 0.0115 0.383 0.3711
Loa Loa (eye worm) hypothetical protein 0.0019 0.019 0.0101
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0026 0.0447 0.2155
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.009 0.0128
Echinococcus multilocularis muscleblind protein 1 0.0277 1 1
Leishmania major hypothetical protein, conserved 0.0015 0.0024 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0604 0.0519
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0019 0.019 0.0101
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1695 0.162
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0037 0.0863 0.4155
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 0.019 0.0101
Schistosoma mansoni coup transcription factor 0.0019 0.019 0.0321
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.1139 0.0968
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0049 0.1315 0.6337
Trypanosoma cruzi ISWI complex protein 0.0015 0.0024 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0019 0.019 0.0101

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 6.29 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 180 mins by tail flick test relative to control ChEMBL. 19679482
Activity (functional) = 12.76 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 150 mins by tail flick test relative to control ChEMBL. 19679482
Activity (functional) = 21.86 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 30 mins by tail flick test relative to control ChEMBL. 19679482
Activity (functional) = 29.7 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 60 mins by tail flick test relative to control ChEMBL. 19679482
Activity (functional) = 29.88 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 90 mins by tail flick test relative to control ChEMBL. 19679482
Activity (functional) = 30.7 % Analgesic activity in ICR mouse assessed as pain threshold variation at 25 umol/kg, po administered as single dose measured after 120 mins by tail flick test relative to control ChEMBL. 19679482

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.