Detailed information for compound 159762

Basic information

Technical information
  • TDR Targets ID: 159762
  • Name: 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-2-yl )acetamide
  • MW: 223.699 | Formula: C12H14ClNO
  • H donors: 1 H acceptors: 1 LogP: 2.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)NC1CCc2c(C1)cccc2
  • InChi: 1S/C12H14ClNO/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-4,11H,5-8H2,(H,14,15)
  • InChiKey: BZGOUBAJQDKNIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-tetralin-2-yl-acetamide
  • 2-chloro-N-(2-tetralinyl)acetamide
  • 2-chloro-N-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Melatonin receptor Starlite/ChEMBL References
Homo sapiens melatonin receptor 1B 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
Schistosoma mansoni adenoreceptor Melatonin receptor   346 aa 309 aa 24.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melatonin receptor   346 aa 288 aa 28.8 %
Onchocerca volvulus Melatonin receptor   346 aa 330 aa 21.8 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 325 aa 25.8 %
Brugia malayi GnHR receptor homolog Melatonin receptor   346 aa 310 aa 21.3 %
Onchocerca volvulus Phospholipase d-related homolog Melatonin receptor   346 aa 295 aa 19.7 %
Echinococcus granulosus allatostatin A receptor Melatonin receptor   346 aa 325 aa 20.9 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Melatonin receptor   346 aa 325 aa 22.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melatonin receptor   346 aa 298 aa 21.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melatonin receptor   346 aa 349 aa 23.2 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 284 aa 21.1 %
Echinococcus granulosus neuropeptide receptor Melatonin receptor   346 aa 303 aa 29.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Melatonin receptor   346 aa 350 aa 23.4 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Onchocerca volvulus Melatonin receptor   346 aa 307 aa 21.5 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Echinococcus granulosus tachykinin peptides receptor 99D Melatonin receptor   346 aa 308 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Loa Loa (eye worm) neuropeptide F receptor Melatonin receptor   346 aa 299 aa 20.1 %
Schistosoma japonicum Rhodopsin, putative Melatonin receptor   346 aa 285 aa 27.0 %
Schistosoma mansoni opsin-like receptor Melatonin receptor   346 aa 327 aa 23.5 %
Onchocerca volvulus Melatonin receptor   346 aa 309 aa 18.8 %
Onchocerca volvulus Melatonin receptor   346 aa 343 aa 22.4 %
Echinococcus multilocularis G-protein coupled receptor, putative Melatonin receptor   346 aa 295 aa 20.0 %
Brugia malayi putative neuropeptide receptor NPR1 Melatonin receptor   346 aa 295 aa 25.8 %
Onchocerca volvulus Putative beta-1,3-glucuronyltransferase Melatonin receptor   346 aa 363 aa 22.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melatonin receptor   346 aa 307 aa 22.1 %
Onchocerca volvulus Melatonin receptor   346 aa 298 aa 20.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melatonin receptor   346 aa 307 aa 21.2 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 292 aa 25.3 %
Onchocerca volvulus Melatonin receptor   346 aa 302 aa 19.2 %
Onchocerca volvulus Melatonin receptor   346 aa 308 aa 22.1 %
Onchocerca volvulus Melatonin receptor   346 aa 285 aa 26.7 %
Onchocerca volvulus Melatonin receptor   346 aa 279 aa 23.7 %
Echinococcus multilocularis allatostatin A receptor Melatonin receptor   346 aa 325 aa 21.2 %
Onchocerca volvulus Melatonin receptor   346 aa 297 aa 23.9 %
Onchocerca volvulus Melatonin receptor   346 aa 300 aa 23.0 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 290 aa 27.6 %
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melatonin receptor   346 aa 315 aa 24.8 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melatonin receptor   346 aa 340 aa 22.6 %
Echinococcus multilocularis neuropeptide receptor Melatonin receptor   346 aa 303 aa 28.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Brugia malayi G-protein coupled receptor Melatonin receptor   346 aa 313 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0044 0.0031
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3531 0.3793 0.3784
Echinococcus multilocularis Biotin lipoyl attachment 0.0325 0.0325 0.0311
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0798 0.0837 0.0824
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0325 0.0325 0.0336
Brugia malayi Cytochrome P450 family protein 0.0051 0.0028 0.0029
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.9269 1 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1256 0.1332 0.3512
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0325 0.0325 0.0856
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1256 0.1332 0.3512
Plasmodium falciparum carbamoyl phosphate synthetase 0.0798 0.0837 0.0742
Onchocerca volvulus 0.0025 0 0.5
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1256 0.1332 0.3512
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1256 0.1332 0.172
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0325 0.0325 0.0336
Entamoeba histolytica hypothetical protein 0.0037 0.0014 0.0082
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3531 0.3793 0.3584
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3531 0.3793 0.3784
Mycobacterium ulcerans hypothetical protein 0.0325 0.0325 0.0856
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1256 0.1332 0.2905
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0044 0.0031
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0325 0.0325 0.0856
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1581 0.1683 0.5
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0798 0.0837 0.2206
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0028 0.0029
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1256 0.1332 0.172
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3531 0.3793 0.3784
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0325 0.0325 0.0856
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3531 0.3793 0.5922
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.8945 0.9649 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0325 0.0325 0.0311
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0325 0.0325 0.0856
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0798 0.0837 0.1476
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0325 0.0325 0.0325
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3531 0.3793 1
Schistosoma mansoni acetyl-CoA carboxylase 0.9269 1 1
Schistosoma mansoni pyruvate carboxylase 0.3531 0.3793 0.3784
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0325 0.0325 0.0856
Brugia malayi hypothetical protein 0.0037 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0325 0.0325 0.0336
Chlamydia trachomatis biotin carboxylase 0.3206 0.3441 1
Loa Loa (eye worm) RNA binding protein 0.0066 0.0044 0.0046
Loa Loa (eye worm) hypothetical protein 0.0325 0.0325 0.0336
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0325 0.0325 0.0311
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1256 0.1332 0.1041
Toxoplasma gondii carbamoylphosphate synthetase 0.0798 0.0837 0.0529
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1256 0.1332 0.3512
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0798 0.0837 0.0529
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1256 0.1332 0.3512
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0325 0.0325 0.0311
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1256 0.1332 0.3512
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0798 0.0837 0.0874
Trypanosoma cruzi acetyl-CoA carboxylase 0.5739 0.6181 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0044 0.0031
Brugia malayi TAR-binding protein 0.0066 0.0044 0.0046
Trypanosoma brucei unspecified product 0.2321 0.2484 0.2232
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1256 0.1332 0.3512
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3531 0.3793 0.3784
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0798 0.0837 0.0824
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0798 0.0837 0.0874
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1256 0.1332 0.172
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6708 0.7229 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1256 0.1332 0.1332
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0325 0.0325 0.0856
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0325 0.0325 0.0325
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3531 0.3793 0.5922
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1256 0.1332 0.3512
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0044 0.0031
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1581 0.1683 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3531 0.3793 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3531 0.3793 1
Entamoeba histolytica hypothetical protein 0.0037 0.0014 0.0082
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3531 0.3793 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1256 0.1332 0.3233
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0044 0.0046
Mycobacterium ulcerans pyruvate carboxylase 0.3531 0.3793 1
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0325 0.0325 0.0325
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1256 0.1332 0.1332
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3531 0.3793 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1256 0.1332 0.132
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0325 0.0325 0.0311
Brugia malayi Carboxyl transferase domain containing protein 0.8945 0.9649 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.9269 1 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0798 0.0837 0.0837
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0325 0.0325 0.0325
Brugia malayi RNA binding protein 0.0066 0.0044 0.0046
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3531 0.3793 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0325 0.0325 0.0311
Leishmania major carboxylase, putative 0.3531 0.3793 0.3793
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0798 0.0837 0.0742
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0325 0.0325 0.0336
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0044 0.0031
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3531 0.3793 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0044 0.0046
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3531 0.3793 0.3584
Leishmania major acetyl-CoA carboxylase, putative 0.9269 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.9269 1 1
Mycobacterium leprae Probable biotinylated protein homolog TB7.3 0.0325 0.0325 0.0856
Entamoeba histolytica hypothetical protein 0.0037 0.0014 0.0082
Echinococcus granulosus Biotin lipoyl attachment 0.0325 0.0325 0.0311
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.9269 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0014 0.0082
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1256 0.1332 0.1041
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0325 0.0325 0.0311
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0044 0.0031
Schistosoma mansoni aspartate carbamoyltransferase 0.0798 0.0837 0.0824
Loa Loa (eye worm) hypothetical protein 0.0325 0.0325 0.0336
Echinococcus granulosus tar DNA binding protein 0.0066 0.0044 0.0031
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1256 0.1332 0.132
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0325 0.0325 0.0311
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1256 0.1332 0.3512
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6708 0.7229 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3531 0.3793 0.3793
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0325 0.0325 0.0311
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0044 0.0046
Toxoplasma gondii pyruvate carboxylase 0.3531 0.3793 0.3584
Treponema pallidum pyruvate carboxylase subunit B 0.0325 0.0325 0.5
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1256 0.1332 0.132
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1256 0.1332 0.3512
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1256 0.1332 0.3512

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.3 nM Inhibition of 2-[125I]-iodomelatonin stimulated calcium dependent dopamine release from the rabbit retina. ChEMBL. 8411005
IC50 (functional) = 1.3 nM Inhibition of 2-[125I]-iodomelatonin stimulated calcium dependent dopamine release from the rabbit retina. ChEMBL. 8411005
Ki (binding) = 95.1 nM Binding affinity to compete for 2-[125I]-iodomelatonin binding to chicken retinal membranes ChEMBL. 8411005
Ki (binding) = 95.1 nM Binding affinity to compete for 2-[125I]-iodomelatonin binding to chicken retinal membranes ChEMBL. 8411005
Relative affinity (binding) = 167 Relative binding affinity to chicken retinal membranes compared to 2-[125I]-iodomelatonin. ChEMBL. 8411005
Relative potency (functional) = 76 Relative potency of inhibition of calcium-dependent release of [3H]-dopamine from rabbit retina caused by 2-[125I]-iodomelatonin. ChEMBL. 8411005

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

1 literature reference was collected for this gene.

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