Detailed information for compound 228282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 257.288 | Formula: C14H15N3O2
  • H donors: 1 H acceptors: 2 LogP: 1.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCn1nc(ccc1=N)c1ccccc1
  • InChi: 1S/C14H15N3O2/c15-13-9-8-12(11-5-2-1-3-6-11)16-17(13)10-4-7-14(18)19/h1-3,5-6,8-9,15H,4,7,10H2,(H,18,19)
  • InChiKey: MCGRKKMCGKMHHG-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
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL 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
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0029 0.02 0.0466
Plasmodium falciparum kinesin-5 0.0026 0.0152 0.3314
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0434 0.0434
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0385 0.0911
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Echinococcus multilocularis kinesin family 1 0.0199 0.2799 0.2799
Toxoplasma gondii hypothetical protein 0.0047 0.0477 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.1536 1
Onchocerca volvulus 0.0038 0.0345 0.0917
Schistosoma mansoni rab6-interacting 0.0019 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.0173 0.2404 0.2404
Onchocerca volvulus 0.0038 0.0345 0.0917
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.1871 0.4429
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0345 0.0982
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0345 0.1055
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0459 0.1304
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0169 0.04
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.0501
Schistosoma mansoni hypothetical protein 0.0031 0.0228 0.0228
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0576 0.0576
Brugia malayi beta-lactamase family protein 0.0038 0.0345 0.1214
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0228 0.0228
Plasmodium vivax kinesin-5 0.0026 0.0152 0.3314
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0049 0.0049
Brugia malayi hypothetical protein 0.0027 0.0169 0.0593
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.02 0.02
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0345 0.0345
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0345 0.1058
Mycobacterium tuberculosis Probable reductase 0.0105 0.1358 0.386
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0228 0.0228
Schistosoma mansoni polycystin 1-related 0.0019 0.0049 0.0049
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0385 0.0911
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0666 0.0666
Brugia malayi Pre-SET motif family protein 0.0029 0.02 0.0702
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0228 0.0228
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0434 0.0434
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.1871 0.4429
Mycobacterium tuberculosis Conserved protein 0.0038 0.0345 0.0982
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0169 0.04
Toxoplasma gondii kinesin motor domain-containing protein 0.0026 0.0152 0.3183
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0345 0.0818
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.2846 1
Trichomonas vaginalis esterase, putative 0.0038 0.0345 0.1055
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0345 0.1214
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.02 0.02
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0169 0.3537
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0345 0.0982
Echinococcus granulosus kinesin family 1 0.0199 0.2799 0.2799
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0184 0.0184
Echinococcus multilocularis musashi 0.0029 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1247 0.438
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0345 0.0818
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0434 0.1523
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.1358 0.386
Onchocerca volvulus 0.0029 0.0198 0.0459
Brugia malayi hypothetical protein 0.0017 0.0023 0.008
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0434 0.1373
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0228 0.0802
Mycobacterium ulcerans lipase LipD 0.0038 0.0345 0.1637
Brugia malayi Thioredoxin reductase 0.0046 0.0459 0.1612
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0666 0.0666
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0666 0.3154
Brugia malayi hypothetical protein 0.0019 0.0049 0.0174
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0049 0.0049
Echinococcus granulosus geminin 0.0166 0.2306 0.2306
Echinococcus multilocularis RUN 0.0019 0.0049 0.0049
Mycobacterium ulcerans hypothetical protein 0.0038 0.0345 0.1637
Schistosoma mansoni lipoxygenase 0.0019 0.0049 0.0049
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0345 0.1055
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.3518 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0169 0.04
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0666 0.1892
Schistosoma mansoni hypothetical protein 0.0031 0.0228 0.0228
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0434 0.0434
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0345 0.1055
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.02 0.02
Mycobacterium ulcerans beta-lactamase 0.0038 0.0345 0.1637
Loa Loa (eye worm) hypothetical protein 0.0029 0.02 0.0538
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0459 0.0459
Entamoeba histolytica kinesin, putative 0.0026 0.0152 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.1247 0.4281
Schistosoma mansoni hypothetical protein 0.0031 0.0228 0.0228
Trypanosoma brucei trypanothione reductase 0.0046 0.0459 0.1086
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0228 0.0802
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0345 0.0345
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0434 0.0434
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0169 0.3682
Loa Loa (eye worm) beta-lactamase 0.0038 0.0345 0.1058
Echinococcus multilocularis GPCR, family 2 0.0031 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0198 0.053
Schistosoma mansoni lamin 0.0029 0.0198 0.0198
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.1358 0.386
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0345 0.0982
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0666 0.3154
Echinococcus granulosus GPCR family 2 0.0031 0.0228 0.0228
Schistosoma mansoni hypothetical protein 0.0166 0.2306 0.2306
Loa Loa (eye worm) kinesin-like protein KLP2 0.0026 0.0152 0.0367
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Schistosoma mansoni intermediate filament proteins 0.0029 0.0198 0.0198
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0049 0.1078
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.1536 0.4368
Schistosoma mansoni hypothetical protein 0.0031 0.0228 0.0228
Schistosoma mansoni lipoxygenase 0.0054 0.0576 0.0576
Echinococcus granulosus intermediate filament protein 0.0029 0.0198 0.0198
Brugia malayi glutathione reductase 0.0046 0.0459 0.1612
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0345 0.1637
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0345 0.0345
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.1358 0.386
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0434 0.0434
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0459 0.1086
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0345 0.0818
Echinococcus multilocularis lamin dm0 0.0029 0.0198 0.0198
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0049 0.1078
Toxoplasma gondii ABC1 family protein 0.0038 0.0345 0.7235
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1247 0.438
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0345 0.0345
Plasmodium vivax glutathione reductase, putative 0.0046 0.0459 1
Giardia lamblia Kinesin-5 0.0026 0.0152 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0169 0.3682
Brugia malayi beta-lactamase family protein 0.0038 0.0345 0.1214
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.1536 0.4368
Brugia malayi beta-lactamase 0.0038 0.0345 0.1214
Echinococcus granulosus lamin 0.0029 0.0198 0.0198
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0434 0.0434
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0551 0.1793
Schistosoma mansoni lamin 0.0029 0.0198 0.0198
Schistosoma mansoni microtubule-associated protein tau 0.0669 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.1358 0.386
Plasmodium falciparum thioredoxin reductase 0.0046 0.0459 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1247 0.4281
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0158 0.218 0.218
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0049 0.0049
Echinococcus multilocularis ankyrin repeat protein 0.0158 0.218 0.218
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0228 0.0228
Toxoplasma gondii thioredoxin reductase 0.0046 0.0459 0.9606
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0459 0.1463
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0666 0.0666
Echinococcus granulosus ankyrin repeat protein 0.0158 0.218 0.218
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0775 0.2724
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0198 0.0695
Echinococcus granulosus transient receptor potential cation channel 0.0163 0.2254 0.2254
Treponema pallidum NADH oxidase 0.0016 0 0.5
Onchocerca volvulus 0.0029 0.0198 0.0459
Leishmania major hypothetical protein, conserved 0.0038 0.0345 0.0818
Plasmodium falciparum glutathione reductase 0.0046 0.0459 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0459 0.0459
Leishmania major trypanothione reductase 0.0046 0.0459 0.1086
Schistosoma mansoni loxhd1 0.0019 0.0049 0.0049
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0576 0.0576
Mycobacterium tuberculosis Conserved protein 0.0038 0.0345 0.0982
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0345 0.0982
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.4225 1
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0198 0.053
Loa Loa (eye worm) hypothetical protein 0.0027 0.0169 0.0427
Loa Loa (eye worm) hypothetical protein 0.0031 0.0228 0.0639
Schistosoma mansoni rab6-interacting 0.0019 0.0049 0.0049
Brugia malayi hypothetical protein 0.0019 0.0049 0.0174
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.02 0.02
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0345 0.7531
Onchocerca volvulus 0.0038 0.0345 0.0917
Leishmania major hypothetical protein, conserved 0.0027 0.0169 0.04
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0666 0.1575
Echinococcus granulosus RUN 0.0019 0.0049 0.0049
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.02 0.02
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.02 0.4186
Schistosoma mansoni kinesin eg-5 0.0026 0.0152 0.0152
Mycobacterium ulcerans hypothetical protein 0.0154 0.211 1
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0345 0.1637
Brugia malayi Kinesin motor domain containing protein 0.0026 0.0152 0.0534
Brugia malayi Doublecortin family protein 0.0019 0.0049 0.0174
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0228 0.0639
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0049 0.0049
Brugia malayi Pre-SET motif family protein 0.0202 0.2846 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.1871 0.4429
Brugia malayi intermediate filament protein 0.0029 0.0198 0.0695
Schistosoma mansoni hypothetical protein 0.0166 0.2306 0.2306
Loa Loa (eye worm) hypothetical protein 0.0029 0.0198 0.053
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Echinococcus multilocularis transient receptor potential cation channel 0.0163 0.2258 0.2258
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0434 0.0434
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0666 0.2339
Mycobacterium tuberculosis Conserved protein 0.0038 0.0345 0.0982
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0523 0.1237
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.02 0.02
Echinococcus multilocularis lamin 0.0029 0.0198 0.0198
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.1536 0.4368
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0385 0.0911
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.4225 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.211 0.5999
Loa Loa (eye worm) hypothetical protein 0.0038 0.0345 0.1058
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.1358 0.85
Schistosoma mansoni hypothetical protein 0.0067 0.0775 0.0775
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.4225 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0775 0.2595
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.1358 0.386
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0385 0.0911
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0169 0.3682
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0345 0.1055
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0459 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0345 0.0982
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0345 0.0982
Trichomonas vaginalis set domain proteins, putative 0.023 0.3273 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0345 0.1055
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Echinococcus multilocularis geminin 0.0166 0.2306 0.2306
Plasmodium vivax SET domain protein, putative 0.0029 0.02 0.4358
Onchocerca volvulus 0.023 0.3277 1
Echinococcus multilocularis microtubule associated protein 2 0.0669 1 1
Echinococcus granulosus lamin dm0 0.0029 0.0198 0.0198
Schistosoma mansoni hypothetical protein 0.0019 0.0049 0.0049
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.4225 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0459 0.1463
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0049 0.0049
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.02 0.02
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0345 0.0982

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1200 nM Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-GABA agonist from rat brain preparations after iv injection. ChEMBL. 1331456
IC50 (binding) = 1200 nM Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-GABA agonist from rat brain preparations after iv injection. ChEMBL. 1331456

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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