Detailed information for compound 1991209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.004 | Formula: C26H33ClN2O4
  • H donors: 0 H acceptors: 1 LogP: 4.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN(C(=O)C1OCCN(C1)Cc1ccccc1)Cc1cc(Cl)c2c(c1)OCCCO2)C
  • InChi: 1S/C26H33ClN2O4/c1-19(2)15-29(17-21-13-22(27)25-23(14-21)31-10-6-11-33-25)26(30)24-18-28(9-12-32-24)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,24H,6,9-12,15-18H2,1-2H3
  • InChiKey: PJETZGQSLQTKAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cricetulus griseus Prokineticin receptor 1 No references
Cricetulus griseus Prokineticin receptor 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Prokineticin receptor 2   391 aa 376 aa 22.6 %
Echinococcus multilocularis neuropeptide receptor Prokineticin receptor 2   391 aa 329 aa 30.1 %
Onchocerca volvulus Prokineticin receptor 2   391 aa 321 aa 27.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Prokineticin receptor 2   391 aa 406 aa 21.9 %
Echinococcus granulosus allatostatin A receptor Prokineticin receptor 2   391 aa 372 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Prokineticin receptor 2   391 aa 329 aa 28.9 %
Echinococcus granulosus neuropeptide receptor Prokineticin receptor 2   391 aa 322 aa 31.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Prokineticin receptor 2   391 aa 379 aa 21.6 %
Echinococcus multilocularis allatostatin A receptor Prokineticin receptor 2   391 aa 340 aa 22.9 %
Onchocerca volvulus Prokineticin receptor 2   391 aa 330 aa 20.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Prokineticin receptor 2   391 aa 375 aa 24.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Prokineticin receptor 2   391 aa 379 aa 22.2 %
Echinococcus multilocularis neuropeptide receptor Prokineticin receptor 2   391 aa 357 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0011 0.0011
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.1795 0.1795
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0756 0.4209
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.3677 0.3677
Loa Loa (eye worm) hypothetical protein 0.0015 0.0413 0.0413
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0011 0.0018
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.2353 0.3894
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.1549 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.1549 0.6033
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.1408 0.4065
Schistosoma mansoni hypothetical protein 0.0017 0.0579 0.0958
Loa Loa (eye worm) hypothetical protein 0.0017 0.0579 0.0579
Brugia malayi Bromodomain containing protein 0.0031 0.1795 0.1795
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.2416 0.3086
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1549 0.481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0613 0.3413
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.1031 0.2064
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.1339 0.5182
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.1408 0.1408
Giardia lamblia PHD finger protein 15 0.0031 0.1795 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1408 0.5463
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.0995 0.3792
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.3677 0.3677
Brugia malayi jmjC domain containing protein 0.0102 0.7827 0.7827
Echinococcus multilocularis peregrin 0.0031 0.1795 0.2294
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.2416 0.3086
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0966 0.172
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.001 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0579 0.0739
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.2353 0.2353
Loa Loa (eye worm) acyl carrier protein 0.0012 0.0185 0.0185
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.1795 0.2294
Loa Loa (eye worm) hypothetical protein 0.0036 0.2243 0.2243
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.0011
Echinococcus granulosus GPCR family 2 0.0017 0.0579 0.0739
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1408 0.4065
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.001 0.0011 0.006
Mycobacterium leprae Polyketide synthase Pks13 0.004 0.2527 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.1795 1
Brugia malayi jmjC domain containing protein 0.0038 0.2353 0.2353
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1549 0.6033
Loa Loa (eye worm) transcription factor SMAD2 0.0127 1 1
Leishmania major hypothetical protein, conserved 0.001 0 0.5
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.001 0 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0579 0.0958
Mycobacterium ulcerans thioesterase 0.0022 0.1031 0.2064
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1408 0.4065
Mycobacterium ulcerans polyketide synthase Pks13 0.004 0.2527 1
Schistosoma mansoni hypothetical protein 0.0017 0.0579 0.0958
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.0011 0.006
Schistosoma mansoni hypothetical protein 0.001 0.0011 0.0018
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0579 0.0579
Entamoeba histolytica hypothetical protein 0.0038 0.2416 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.2243 0.2243
Schistosoma mansoni hypothetical protein 0.0017 0.0579 0.0958
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.1549 0.481
Mycobacterium ulcerans thioesterase TesA 0.0022 0.1031 0.2064
Brugia malayi PHD-finger family protein 0.001 0.0011 0.0011
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0579 0.0579
Onchocerca volvulus 0.0046 0.3084 0.9285
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0579 0.0579
Onchocerca volvulus Alhambra homolog 0.0031 0.1795 0.2727
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0013 0.0288 0.1606
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.1549 0.8626
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.077 0.288
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0966 0.172
Schistosoma mansoni hypothetical protein 0.0038 0.2416 0.3998
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.1339 0.5182
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.2834 0.362
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0579 0.0739
Mycobacterium tuberculosis Polyketide synthase Pks13 0.004 0.2527 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.1408 0.4065
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.4618 0.4618
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.2353 0.3894
Loa Loa (eye worm) hypothetical protein 0.0053 0.3677 0.3677
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.2353 0.3006
Entamoeba histolytica hypothetical protein 0.0038 0.2416 0.5
Brugia malayi PHD-finger family protein 0.0031 0.1795 0.1795
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.1031 0.3934
Loa Loa (eye worm) fatty acid synthase 0.0026 0.1378 0.1378
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0966 0.172
Schistosoma mansoni jumonji domain containing protein 0.0081 0.6042 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.1795 0.2294
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.1795 1
Schistosoma mansoni hypothetical protein 0.0031 0.1795 0.2971
Onchocerca volvulus Fatty acid synthase homolog 0.0048 0.3225 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.1549 0.481
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.005 0.3435 0.3435
Loa Loa (eye worm) hypothetical protein 0.0045 0.2947 0.2947
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.004 0.2527 1
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.0011 0.006
Brugia malayi AMP-binding enzyme family protein 0.0025 0.1259 0.1259
Plasmodium vivax hypothetical protein, conserved 0.0031 0.1795 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0579 0.0739
Mycobacterium ulcerans polyketide synthase 0.0026 0.1408 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.1408 0.5463
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.1408 0.5463
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.3677 0.3677
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.7827 1
Schistosoma mansoni hypothetical protein 0.0036 0.2243 0.3712
Mycobacterium ulcerans polyketide synthase 0.0028 0.1549 0.481
Echinococcus multilocularis GPCR, family 2 0.0017 0.0579 0.0739
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1408 0.4065
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0579 0.0739
Plasmodium falciparum phd finger protein, putative 0.0031 0.1795 1
Entamoeba histolytica hypothetical protein 0.0038 0.2416 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.1408 0.4065
Entamoeba histolytica hypothetical protein 0.0038 0.2416 0.5
Echinococcus granulosus jumonji domain containing protein 0.0043 0.2834 0.362
Brugia malayi hypothetical protein 0.0038 0.2416 0.2416
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.7827 1
Echinococcus granulosus peregrin 0.0031 0.1795 0.2294
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.2353 0.3006
Loa Loa (eye worm) hypothetical protein 0.0053 0.3689 0.3689
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0011 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0431 0.1505
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.2416 0.3998
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.1795 0.2971
Brugia malayi AF-10 protein 0.001 0.0011 0.0011
Plasmodium vivax hypothetical protein, conserved 0.001 0.0011 0.006
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.1549 0.6033
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1795 0.1795
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0025 0.1259 0.1259
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.1549 0.481
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0025 0.1259 0.4861

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.64 nM BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 µM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer. ChEMBL. No reference
Ki (binding) = 10.6 nM BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 µM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer. ChEMBL. No reference
Ki (binding) = 22.8 nM BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 uM of coelenterazine cp at 37degrees C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5x105 cells/ml. Luminescence measurements were made using a Berthold luminometer. ChEMBL. No reference
Ki (binding) = 23 nM BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 uM of coelenterazine cp at 37degrees C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5x105 cells/ml. Luminescence measurements were made using a Berthold luminometer. 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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