Detailed information for compound 54864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.795 | Formula: C15H14ClNO2S
  • H donors: 3 H acceptors: 2 LogP: 3.2 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc2c(s1)[C@@H]1[C@@H](NC2)CCc2c1cc(O)c(c2)O
  • InChi: 1S/C15H14ClNO2S/c16-13-4-8-6-17-10-2-1-7-3-11(18)12(19)5-9(7)14(10)15(8)20-13/h3-5,10,14,17-19H,1-2,6H2/t10-,14-/m0/s1
  • InChiKey: IFZPBOWTIKDDCU-HZMBPMFUSA-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
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Carassius auratus Dopamine D1 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D1 receptor 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_134111 All targets in OG5_134111
Brugia malayi Dopamine receptor protein 1 Get druggable targets OG5_134111 All targets in OG5_134111
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 313 aa 24.6 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Dopamine D1 receptor   363 aa 362 aa 32.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Dopamine D1 receptor   363 aa 354 aa 27.4 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Dopamine D1 receptor   363 aa 386 aa 27.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Dopamine D1 receptor   363 aa 364 aa 29.4 %
Echinococcus multilocularis orexin receptor type 2 Dopamine D1 receptor   363 aa 340 aa 23.8 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus allatostatin A receptor Dopamine D1 receptor   363 aa 320 aa 22.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Dopamine D1 receptor   363 aa 344 aa 24.1 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   363 aa 326 aa 28.2 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 332 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Loa Loa (eye worm) follicle stimulating hormone receptor Dopamine D1 receptor   363 aa 317 aa 20.5 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma japonicum Rhodopsin, putative Dopamine D1 receptor   363 aa 365 aa 26.3 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 307 aa 24.1 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus multilocularis neuropeptide receptor Dopamine D1 receptor   363 aa 341 aa 25.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Dopamine D1 receptor   363 aa 301 aa 22.6 %
Schistosoma mansoni adenoreceptor Dopamine D1 receptor   363 aa 358 aa 29.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Dopamine D1 receptor   363 aa 354 aa 27.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Dopamine D1 receptor   363 aa 329 aa 28.3 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 300 aa 25.3 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Dopamine D1 receptor   363 aa 346 aa 24.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Loa Loa (eye worm) neuropeptide F receptor Dopamine D1 receptor   363 aa 347 aa 23.6 %
Brugia malayi GnHR receptor homolog Dopamine D1 receptor   363 aa 318 aa 21.7 %
Echinococcus granulosus neuropeptide receptor Dopamine D1 receptor   363 aa 338 aa 25.7 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 408 aa 28.4 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Brugia malayi follicle stimulating hormone receptor Dopamine D1 receptor   363 aa 309 aa 21.4 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 367 aa 32.2 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Dopamine D1 receptor   363 aa 389 aa 20.3 %
Onchocerca volvulus Dopamine D1 receptor   363 aa 352 aa 37.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus multilocularis allatostatin A receptor Dopamine D1 receptor   363 aa 325 aa 23.1 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Dopamine D1 receptor   363 aa 341 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.4157 1 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1712 0.3286 0.3286
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.4157 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.4157 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.195 0.3942 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.195 0.3942 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.4157 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.4157 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.195 0.3942 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4157 1 0.5
Loa Loa (eye worm) hypothetical protein 0.4157 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4157 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.4157 1 0.5
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.195 0.3942 0.5
Loa Loa (eye worm) hypothetical protein 0.1712 0.3286 0.3286
Brugia malayi CHE-14 protein 0.1712 0.3286 0.3286

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 43 nM Ability of the compound to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue ChEMBL. 9171869
EC50 (functional) = 43 nM Ability of the compound to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue ChEMBL. 9171869
IA (functional) = 97 % Intrinsic activity of the compound is the magnitude of response for stimulation of Dopamine receptor D1 like expressed as percent relative to the dopamine ChEMBL. 9171869
IA (functional) = 97 % Intrinsic activity of the compound is the magnitude of response for stimulation of Dopamine receptor D1 like expressed as percent relative to the dopamine ChEMBL. 9171869
Ki (binding) = 4.3 nM In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand ChEMBL. 9171869
Ki (binding) = 4.3 nM In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand ChEMBL. 9171869
Ki (binding) = 145 nM In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand ChEMBL. 9171869
Ki (binding) = 145 nM In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand ChEMBL. 9171869
Ki (binding) = 595 nM In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from rat cortical membrane using [3H]-rauwolscine as radioligand ChEMBL. 9171869
Ki (binding) = 595 nM In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from rat cortical membrane using [3H]-rauwolscine as radioligand ChEMBL. 9171869
Selectivity ratio (binding) = 33 Binding selectivity against D2/D1 receptor. ChEMBL. 9171869
Selectivity ratio (binding) = 140 Binding selectivity against alpha-2/D1 receptor. ChEMBL. 9171869

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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