Detailed information for compound 1831514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.41 | Formula: C23H23Cl2FN2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)C(=O)NC[C@]1(CC2CC2)[C@H]2[C@@H]1CN(C2)S(=O)(=O)c1ccccc1F
  • InChi: 1S/C23H23Cl2FN2O3S/c24-15-7-8-16(19(25)9-15)22(29)27-13-23(10-14-5-6-14)17-11-28(12-18(17)23)32(30,31)21-4-2-1-3-20(21)26/h1-4,7-9,14,17-18H,5-6,10-13H2,(H,27,29)/t17-,18+,23-
  • InChiKey: XNOVPDWDCMYGNH-FEJSZKPUSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter, glycine), member 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter, glycine), member 9 633 aa 616 aa 38.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.012 0.0913 0.1676
Brugia malayi mbt repeat family protein 0.0056 0.0148 0.0154
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.012 0.0913 0.0777
Leishmania major propionyl-coa carboxylase beta chain, putative 0.012 0.0913 0.0541
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0622 0.0481
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.012 0.0913 0.1676
Loa Loa (eye worm) hypothetical protein 0.0096 0.0622 0.0645
Leishmania major carboxylase, putative 0.0338 0.3493 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.0855 0.9632 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0338 0.3493 0.3226
Onchocerca volvulus 0.0056 0.0148 0.5
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.012 0.0913 0.0777
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0151 0.1281 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0076 0.0394 0.025
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0622 0.0481
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0219 0.2086 0.1967
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0338 0.3493 1
Loa Loa (eye worm) MBCTL1 0.0063 0.0239 0.0247
Loa Loa (eye worm) hypothetical protein 0.008 0.0433 0.0448
Schistosoma mansoni aspartate carbamoyltransferase 0.0076 0.0394 0.025
Chlamydia trachomatis biotin carboxylase 0.0307 0.3124 1
Schistosoma mansoni bromodomain containing protein 0.0071 0.0333 0.0188
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.012 0.0913 0.0927
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.012 0.0913 0.0927
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0239 0.0093
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.0286 0.014
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.0148 0.5
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.012 0.0913 0.0541
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.012 0.0913 0.1676
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0641 0.7095 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0338 0.3493 0.3395
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0338 0.3493 0.3395
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0338 0.3493 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.012 0.0913 0.0541
Loa Loa (eye worm) hypothetical protein 0.0046 0.0033 0.0033
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0338 0.3493 0.5531
Toxoplasma gondii pyruvate carboxylase 0.0338 0.3493 0.3226
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0641 0.7095 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0239 0.0247
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0239 0.0093
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0239 0.0093
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0096 0.0622 0.0645
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0239 0.0248
Brugia malayi Bromodomain containing protein 0.0084 0.049 0.0508
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.012 0.0913 0.0541
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0338 0.3493 1
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.0148 0.0153
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0338 0.3493 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.012 0.0913 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.012 0.0913 0.1676
Schistosoma mansoni hypothetical protein 0.0338 0.3495 0.3397
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.012 0.0913 0.0777
Schistosoma mansoni pyruvate carboxylase 0.0338 0.3493 0.3395
Trypanosoma cruzi acetyl-CoA carboxylase 0.0549 0.5996 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0219 0.2086 0.1967
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.012 0.0913 0.1676
Loa Loa (eye worm) hypothetical protein 0.0048 0.0058 0.0059
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0076 0.0394 0.025
Loa Loa (eye worm) hypothetical protein 0.0056 0.0148 0.0153
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0622 0.0481
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0096 0.0622 0.0645
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0338 0.3493 0.3395
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.0286 0.014
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.012 0.0913 0.0927
Brugia malayi mbt repeat family protein 0.0056 0.0148 0.0154
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0151 0.1281 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0338 0.3493 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0338 0.3493 0.3395
Trypanosoma brucei unspecified product 0.0222 0.2121 0.1798
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0338 0.3493 0.3226
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0239 0.0093
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0338 0.3493 0.3226
Schistosoma mansoni sodium/chloride dependent transporter 0.0096 0.0622 0.0481
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0338 0.3493 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0338 0.3493 0.5531
Loa Loa (eye worm) hypothetical protein 0.0096 0.0622 0.0645
Echinococcus multilocularis sodium and chloride dependent glycine 0.0096 0.0622 0.0481
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0239 0.0093
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0338 0.3493 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.012 0.0913 0.1676
Echinococcus granulosus sodium and chloride dependent glycine 0.0096 0.0622 0.0481
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0855 0.9632 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0338 0.3493 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of GlyT1 (unknown origin) assessed as inhibition of [14C]glycine uptake ChEMBL. 24461352
IC50 (binding) > 30 uM Inhibition of GlyT2 (unknown origin) ChEMBL. 24461352

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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