Detailed information for compound 280410

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 252.697 | Formula: C12H13ClN2O2
  • H donors: 2 H acceptors: 1 LogP: 1.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCC(c1c[nH]c2c1c(Cl)ccc2)C(=O)OC
  • InChi: 1S/C12H13ClN2O2/c1-17-12(16)7(5-14)8-6-15-10-4-2-3-9(13)11(8)10/h2-4,6-7,15H,5,14H2,1H3
  • InChiKey: PTWHFDQVNOCJDD-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
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0117 0.0087
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2347 0.7333 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0061 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.01 0.0391
Echinococcus granulosus cyclin dependent kinase 5 0.0048 0.01 0.0095
Leishmania major hypothetical protein, conserved 0.0036 0.0061 0.0223
Echinococcus granulosus serotonin transporter 0.0152 0.0428 0.0545
Brugia malayi vesicular acetylcholine transporter unc-17 0.2347 0.7333 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0026 0.003 0.0041
Loa Loa (eye worm) hypothetical protein 0.0047 0.0097 0.012
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0048 0.01 0.0095
Onchocerca volvulus 0.0152 0.0428 0.0545
Schistosoma mansoni hypothetical protein 0.0047 0.0096 0.009
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0235 0.0205
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0061 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0226
Loa Loa (eye worm) hypothetical protein 0.0148 0.0415 0.0554
Echinococcus granulosus protein kinase shaggy 0.0053 0.0117 0.0119
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.01 0.0095
Loa Loa (eye worm) hypothetical protein 0.0389 0.1172 0.1589
Echinococcus multilocularis GPCR, family 2 0.0047 0.0096 0.0066
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0028 0.0084
Brugia malayi hypothetical protein 0.0025 0.0028 0.0038
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0028 0.0084
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0117 0.0148
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0026 0.003 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0152 0.0428 0.0573
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0061 0.0042
Plasmodium vivax hypothetical protein, conserved 0.0026 0.003 0.0226
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0117 0.0148
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.01 0.007
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0028 0.0084
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0117 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0144 0.0156
Plasmodium falciparum transporter, putative 0.0026 0.003 0.0226
Brugia malayi Cytochrome P450 family protein 0.0019 0.0009 0.0012
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0096 0.0066
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0761 0.2343 0.3195
Leishmania major C-8 sterol isomerase-like protein 0.0761 0.2343 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0267 0.0353
Echinococcus granulosus cyclin dependent kinase 0.0048 0.01 0.0095
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0061 0.0042
Brugia malayi Cytochrome P450 family protein 0.0048 0.0099 0.0136
Leishmania major hypothetical protein, conserved 0.0025 0.0028 0.0084
Loa Loa (eye worm) hypothetical protein 0.0152 0.0428 0.0573
Brugia malayi beta-lactamase 0.0036 0.0061 0.0083
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0041
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0061 0.0223
Brugia malayi RNA binding protein 0.0062 0.0144 0.0197
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0061 0.0223
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.0267 0.0364
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0061 0.0042
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0664 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.0415 0.0565
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0099 0.0124
Echinococcus multilocularis neuropeptide s receptor 0.0917 0.2833 0.2812
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.01 0.0391
Onchocerca volvulus 0.0036 0.0061 0.0042
Echinococcus multilocularis cyclin dependent kinase 5 0.0048 0.01 0.007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0235 0.028
Schistosoma mansoni hypothetical protein 0.0101 0.0267 0.0325
Plasmodium falciparum amino acid transporter, putative 0.0026 0.003 0.0226
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.01 0.6975
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0226
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0144 0.0185
Loa Loa (eye worm) hypothetical protein 0.0152 0.0428 0.0573
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0096 0.009
Brugia malayi hypothetical protein 0.0234 0.0684 0.0932
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.0684 0.0895
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0152 0.0428 0.0545
Echinococcus multilocularis neuropeptide receptor A26 0.0917 0.2833 0.2812
Loa Loa (eye worm) hypothetical protein 0.0025 0.0028 0.0027
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Loa Loa (eye worm) hypothetical protein 0.0152 0.0428 0.0573
Brugia malayi intracellular kinase 0.0053 0.0117 0.0159
Echinococcus multilocularis vesicular acetylcholine transporter 0.2347 0.7333 0.7325
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0029
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0235 0.028
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.01 0.0124
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0096 0.0131
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0144 0.0185
Brugia malayi Cytochrome P450 family protein 0.0019 0.0009 0.0012
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0144 0.0156
Trypanosoma brucei C-8 sterol isomerase, putative 0.0761 0.2343 1
Trypanosoma brucei protein kinase, putative 0.0053 0.0117 0.0463
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0144 0.0156
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.0415 0.0554
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Schistosoma mansoni hypothetical protein 0.0036 0.0061 0.0042
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0144 0.0156
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0096 0.009
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0096 0.012
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0061 0.0031
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0061 0.0083
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0144 0.0156
Plasmodium falciparum glycogen synthase kinase 3 0.0053 0.0117 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0061 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0053 0.0117 1
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.0684 0.0656
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0048 0.01 0.0124
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.01 0.0095
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.01 0.697
Schistosoma mansoni sodium/chloride dependent transporter 0.0152 0.0428 0.0545
Onchocerca volvulus 0.0036 0.0061 0.0042
Onchocerca volvulus 0.0053 0.0117 0.0119
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.01 0.697
Echinococcus granulosus neuropeptide receptor A26 0.0917 0.2833 0.3838
Schistosoma mansoni hypothetical protein 0.0047 0.0096 0.009
Brugia malayi beta-lactamase family protein 0.0036 0.0061 0.0083
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0096 0.0066
Loa Loa (eye worm) hypothetical protein 0.0761 0.2343 0.3187
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0117 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0226
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0117 0.0119
Toxoplasma gondii hypothetical protein 0.0026 0.003 0.0226
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.01 0.0391
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2347 0.7333 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0071
Mycobacterium ulcerans hypothetical protein 0.0036 0.0061 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0053 0.0117 0.0463
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0235 0.028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0235 0.028
Plasmodium vivax protein kinase Crk2 0.0048 0.01 0.8083
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0761 0.2343 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0061 0.0042
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0096 0.0131
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0041
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0026 0.003 0.0029
Schistosoma mansoni vesicular acetylcholine transporter 0.2347 0.7333 1
Echinococcus granulosus vesicular acetylcholine transporter 0.2347 0.7333 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0117 0.0119
Onchocerca volvulus 0.0048 0.0099 0.0094
Trypanosoma brucei cdc2-related kinase 1 0.0048 0.01 0.0391
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0117 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0061 0.3671
Loa Loa (eye worm) norepinephrine transporter 0.0152 0.0428 0.0573
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.0235 0.0309
Treponema pallidum sodium- and chloride- dependent transporter 0.0152 0.0428 0.5
Echinococcus multilocularis serotonin transporter 0.0152 0.0428 0.0399
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0061 0.5
Brugia malayi TAR-binding protein 0.0062 0.0144 0.0197
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.0235 0.032
Schistosoma mansoni hypothetical protein 0.0047 0.0096 0.009
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0061 0.0042
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Trypanosoma brucei cdc2-related kinase 3 0.0048 0.01 0.0391
Plasmodium vivax glycogen synthase kinase 3, putative 0.0053 0.0117 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.01 0.0124
Loa Loa (eye worm) hypothetical protein 0.0047 0.0096 0.012
Loa Loa (eye worm) hypothetical protein 0.0234 0.0684 0.0922
Schistosoma mansoni hypothetical protein 0.0047 0.0096 0.009
Brugia malayi Protein kinase domain containing protein 0.0048 0.01 0.0136
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0053 0.0117 0.0463
Toxoplasma gondii ABC1 family protein 0.0036 0.0061 0.3671
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0117 1
Brugia malayi beta-lactamase family protein 0.0036 0.0061 0.0083
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0048 0.01 0.0391
Brugia malayi hypothetical protein 0.0036 0.0061 0.0083
Echinococcus granulosus GPCR family 2 0.0047 0.0096 0.009
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0144 0.0197
Echinococcus multilocularis cyclin dependent kinase 0.0048 0.01 0.007
Echinococcus granulosus cyclin dependent kinase 1 0.0048 0.01 0.0095
Schistosoma mansoni hypothetical protein 0.0048 0.0099 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0235 0.0205
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.01 0.007
Brugia malayi hypothetical protein 0.0026 0.003 0.0041
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0048 0.01 0.8083
Plasmodium falciparum protein kinase 5 0.0048 0.01 0.8083
Plasmodium vivax amine transporter, putative 0.0026 0.003 0.0226
Onchocerca volvulus 0.0036 0.0061 0.0042
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0061 0.0223
Loa Loa (eye worm) RNA binding protein 0.0062 0.0144 0.0185
Brugia malayi cell division control protein 2 homolog 0.0048 0.01 0.0136
Mycobacterium ulcerans lipase LipD 0.0036 0.0061 1
Echinococcus granulosus neuropeptide s receptor 0.0917 0.2833 0.3838
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.01 0.6975
Loa Loa (eye worm) serotonin transporter b 0.0152 0.0428 0.0573
Mycobacterium ulcerans beta-lactamase 0.0036 0.0061 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0144 0.0156
Loa Loa (eye worm) beta-lactamase 0.0036 0.0061 0.0071
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0144 0.0115
Toxoplasma gondii hypothetical protein 0.0026 0.003 0.0226
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0152 0.0428 0.0584
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0048 0.01 0.0391
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0117 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0027 0.0033 0.0004
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0117 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.003 0.0029
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.01 0.0391
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0117 0.0087
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0061 0.0071
Schistosoma mansoni survival motor neuron protein 0.0048 0.0099 0.0094
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0235 0.028
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.0415 0.0565
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.01 0.697
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0061 0.0031
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0099 0.0135
Entamoeba histolytica protein kinase, putative 0.0053 0.0117 1

Activities

Activity type Activity value Assay description Source Reference
BP (functional) = -20 mmHg Antihypertensive activity in renal hypertensive rats 4 hr after oral administration (10 mg/Kg) ChEMBL. 7097726
BP (functional) = -10 mmHg Change in blood pressure in normotensive anesthetized cat. ChEMBL. 7097726
BP (functional) = -9 mmHg Antihypertensive activity in renal hypertensive rats 2 hr after oral administration (10 mg/Kg) ChEMBL. 7097726
BP (functional) = -9 mmHg Antihypertensive activity in renal hypertensive rats 6 hr after oral administration (10 mg/Kg) ChEMBL. 7097726
BP (functional) = -8 mmHg Antihypertensive activity in renal hypertensive rats 8 hr after oral administration (10 mg/Kg) ChEMBL. 7097726
BP (functional) = -7 mmHg Antihypertensive activity in renal hypertensive rats 1 hr after oral administration (10 mg/Kg) ChEMBL. 7097726
BP (functional) = 131 mmHg Decrease in blood pressure in normotensive anesthetized cat at dose 10 mg/Kg iv ChEMBL. 7097726

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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