Detailed information for compound 29678

Basic information

Technical information
  • TDR Targets ID: 29678
  • Name: 4-(4-aminophenyl)sulfonyl-6-bromo-N-methylpyr idin-2-amine
  • MW: 342.212 | Formula: C12H12BrN3O2S
  • H donors: 2 H acceptors: 3 LogP: 2.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(Br)cc(c1)S(=O)(=O)c1ccc(cc1)N
  • InChi: 1S/C12H12BrN3O2S/c1-15-12-7-10(6-11(13)16-12)19(17,18)9-4-2-8(14)3-5-9/h2-7H,14H2,1H3,(H,15,16)
  • InChiKey: VQGXDKWYDBXYNK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-aminophenyl)sulfonyl-6-bromo-N-methyl-pyridin-2-amine
  • 4-(4-aminophenyl)sulfonyl-6-bromo-N-methyl-2-pyridinamine
  • (6-bromo-4-sulfanilyl-2-pyridyl)-methyl-amine
  • [4-(4-aminophenyl)sulfonyl-6-bromo-2-pyridyl]-methyl-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680

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 biogenic amine (5HT) receptor 0.0466 0.4337 0.3475
Schistosoma mansoni hypothetical protein 0.0068 0.021 0.0483
Brugia malayi Serotonin receptor 0.0567 0.5386 0.7813
Onchocerca volvulus 0.0068 0.021 0.3431
Brugia malayi Matrixin family protein 0.0117 0.0711 0.1031
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0059 0.0109 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.0712 0.6894 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0466 0.4337 0.3475
Mycobacterium ulcerans hydrolase 0.0059 0.0109 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0109 0.0159
Onchocerca volvulus Matrilysin homolog 0.0107 0.0611 1
Loa Loa (eye worm) matrixin family protein 0.0117 0.0711 0.1031
Brugia malayi Hemopexin family protein 0.0068 0.021 0.0304
Loa Loa (eye worm) hypothetical protein 0.0324 0.2862 0.4152
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1011 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0059 0.0109 0.0159
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0712 0.6894 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0059 0.0109 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0107 0.0611 1
Loa Loa (eye worm) matrixin family protein 0.0107 0.0611 0.0886
Schistosoma mansoni biogenic amine (5HT) receptor 0.0466 0.4337 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0347 0.3105 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.64 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]-LSD as radioligand ChEMBL. 12646038
Ki (binding) < -5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]-LSD as radioligand ChEMBL. 12646038
Ki (binding) < -5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]-5-HT as radioligand ChEMBL. 12646038
Ki (binding) < -5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]-LSD as radioligand ChEMBL. 12646038
Log Ki (binding) Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2A receptor expressed in 3T3 cells using [3H]-5-HT as radioligand; Not determined ChEMBL. 12646038
Log Ki (binding) 0 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2A receptor expressed in 3T3 cells using [3H]-5-HT as radioligand; Not determined ChEMBL. 12646038
Log Ki (binding) < 5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 1D receptor expressed in HEK 293 cells using [3H]-LSD as radioligand ChEMBL. 12646038
Log Ki (binding) < 5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]-5-HT as radioligand ChEMBL. 12646038
Log Ki (binding) < 5 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 7 receptor expressed in CHO cells using [3H]-LSD as radioligand ChEMBL. 12646038
Log Ki (binding) = 8.64 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]-LSD as radioligand ChEMBL. 12646038

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.