Detailed information for compound 1600708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.422 | Formula: C22H22N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(=O)c1c[nH]c2c1cccc2O)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C22H22N2O3/c25-19-8-4-7-17-18(14-23-20(17)19)21(26)22(27)24-11-9-16(10-12-24)13-15-5-2-1-3-6-15/h1-8,14,16,23,25H,9-13H2
  • InChiKey: LCYYDEZDUOMGBH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290

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 polyketide synthase Pks13 0.1503 0.7726 1
Mycobacterium tuberculosis Hypothetical protein 0.0303 0.0958 0.1102
Mycobacterium tuberculosis Conserved protein 0.0303 0.0958 0.1102
Schistosoma mansoni methyltransferase-related 0.0303 0.0958 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0838 0.3976 0.5069
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0975 0.4747 0.6084
Mycobacterium leprae Probable polyketide synthase Pks1 0.1068 0.5274 0.6776
Loa Loa (eye worm) hypothetical protein 0.0154 0.0119 0.0136
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0252 0.0673 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0652 0.2929 0.5451
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1068 0.5274 0.6776
Brugia malayi latrophilin 2 splice variant baaae 0.0288 0.0871 0.0871
Brugia malayi AMP-binding enzyme family protein 0.094 0.4549 0.4549
Onchocerca volvulus Fatty acid synthase homolog 0.1813 0.9474 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0252 0.0673 0.0673
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0252 0.0673 1
Mycobacterium leprae Polyketide synthase Pks13 0.1503 0.7726 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.1006 0.4921 0.6023
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1006 0.4921 0.6312
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0252 0.0673 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0252 0.0673 0.0767
Mycobacterium ulcerans polyketide synthase Pks9 0.0665 0.3 0.3299
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0823 0.3888 0.4954
Mycobacterium ulcerans polyketide synthase 0.1068 0.5274 0.6522
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1068 0.5274 0.6776
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1006 0.4921 0.4921
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0809 0.3813 0.4856
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0421 0.1622 0.1848
Loa Loa (eye worm) AMP-binding enzyme family protein 0.094 0.4549 0.5182
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1006 0.4921 0.6023
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0252 0.0673 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0309 0.0993 0.1149
Schistosoma mansoni hypothetical protein 0.0288 0.0871 0.9094
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0246 0.0635 0.0678
Mycobacterium ulcerans fatty acid synthase Fas 0.0316 0.1031 0.0508
Mycobacterium ulcerans polyketide synthase 0.1006 0.4921 0.6023
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0252 0.0673 1
Brugia malayi Methyltransferase-like protein 4 0.0303 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.169 0.8778 1
Onchocerca volvulus 0.1751 0.9122 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1068 0.5274 0.6776
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0665 0.3 0.3787
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0723 0.3324 0.4212
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1068 0.5274 0.6522
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.094 0.4549 0.5823
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0252 0.0673 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.0119 0.0136
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0572 0.2474 0.3095
Mycobacterium ulcerans Type I modular polyketide synthase 0.1006 0.4921 0.6023
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0316 0.1031 0.1198
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1006 0.4921 0.6312
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1068 0.5274 0.6776
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1006 0.4921 0.6312
Brugia malayi AMP-binding enzyme family protein 0.0309 0.0993 0.0993
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0252 0.0673 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1503 0.7726 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0809 0.3813 0.4452
Toxoplasma gondii type I fatty acid synthase, putative 0.0716 0.3287 0.6145
Leishmania major hypothetical protein, conserved 0.0303 0.0958 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1006 0.4921 0.6312
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0809 0.3813 0.4452
Trichomonas vaginalis conserved hypothetical protein 0.0303 0.0958 0.5
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0346 0.1199 0.1419
Mycobacterium ulcerans thioesterase TesA 0.0838 0.3976 0.4682
Mycobacterium ulcerans Type I modular polyketide synthase 0.1006 0.4921 0.6023
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0665 0.3 0.3299
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0316 0.1031 0.1198
Giardia lamblia Methyltransferase like 2 0.0303 0.0958 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0421 0.1622 0.1622
Mycobacterium ulcerans thioesterase 0.0838 0.3976 0.4682
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0252 0.0673 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1068 0.5274 0.6776
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0407 0.1543 0.1871
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0252 0.0673 0.7025
Loa Loa (eye worm) hypothetical protein 0.0421 0.1622 0.1848
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0252 0.0673 0.1074
Loa Loa (eye worm) hypothetical protein 0.0288 0.0871 0.0992
Mycobacterium tuberculosis Probable thioesterase TesA 0.0838 0.3976 0.5069
Loa Loa (eye worm) acyl carrier protein 0.0462 0.1857 0.2116
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0508 0.2116 0.3874
Loa Loa (eye worm) hypothetical protein 0.0564 0.2427 0.2765
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1006 0.4921 0.6312
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0421 0.1622 0.1622
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1503 0.7726 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0309 0.0993 0.0454
Toxoplasma gondii type I fatty acid synthase, putative 0.1068 0.5274 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0975 0.4747 0.6084
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0252 0.0673 0.5
Loa Loa (eye worm) fatty acid synthase 0.0992 0.4846 0.5521
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1068 0.5274 0.6522

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 79 % Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex at 10 uM after 120 mins by scintillation counting ChEMBL. 22050212
ED50 (functional) = 36.2 umol/Kg Anticonvulsant activity in DBA/2 mouse assessed as inhibition of audiogenic tonic seizures administered as ip, 30 mins prior to auditory stimulation measured for 60 secs ChEMBL. 22050212
ED50 (functional) = 80.5 umol/Kg Anticonvulsant activity in DBA/2 mouse assessed as inhibition of audiogenic clonic seizures administered as ip, 30 mins prior to auditory stimulation measured for 60 secs ChEMBL. 22050212
IC50 (binding) = 1.99 uM Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting ChEMBL. 22050212

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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