Detailed information for compound 1057918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.858 | Formula: C21H22ClNO
  • H donors: 0 H acceptors: 0 LogP: 4.87 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCC(=CC1)C1=Cc2ccccc2Oc2c1cccc2.Cl
  • InChi: 1S/C21H21NO.ClH/c1-2-22-13-11-16(12-14-22)19-15-17-7-3-5-9-20(17)23-21-10-6-4-8-18(19)21;/h3-11,15H,2,12-14H2,1H3;1H
  • InChiKey: IHDIEDLHLXQGNQ-UHFFFAOYSA-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 Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Loa Loa (eye worm) glutaminase 2 0.0307 0.5127 0.8701
Mycobacterium tuberculosis Conserved protein 0.0077 0.0815 0.0852
Brugia malayi beta-lactamase family protein 0.0077 0.0815 0.0815
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0077 0.0821 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.1194 0.1298
Onchocerca volvulus 0.0077 0.0815 0.2592
Trichomonas vaginalis maltase-glucoamylase, putative 0.0077 0.0821 0.0014
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0348 0.5893 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.0821 0.0014
Brugia malayi Immunoglobulin I-set domain containing protein 0.0047 0.0264 0.0264
Toxoplasma gondii ABC1 family protein 0.0077 0.0815 0.9919
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0047 0.0264 0.0448
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.1887 0.3202
Mycobacterium tuberculosis Probable lipase LipD 0.0077 0.0815 0.0852
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0815 0.1319
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0289 0.0289
Echinococcus multilocularis lysosomal alpha glucosidase 0.0348 0.5893 0.6186
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0242 0.0242
Onchocerca volvulus 0.0077 0.0815 0.2592
Brugia malayi beta-lactamase 0.0077 0.0815 0.0815
Brugia malayi hypothetical protein 0.0134 0.1881 0.1881
Mycobacterium tuberculosis Conserved protein 0.0077 0.0815 0.0852
Schistosoma mansoni hypothetical protein 0.004 0.0132 0.0213
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0047 0.0264 0.0277
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0815 0.0856
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Echinococcus granulosus death domain containing protein 0.0047 0.0264 0.0277
Schistosoma mansoni ankyrin 23/unc44 0.0047 0.0264 0.0427
Echinococcus granulosus jun protein 0.017 0.2566 0.2694
Plasmodium vivax hypothetical protein, conserved 0.0077 0.0815 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0077 0.0821 0.0014
Brugia malayi Glycosyl hydrolases family 31 protein 0.0077 0.0821 0.0821
Mycobacterium tuberculosis Probable hydrolase 0.0077 0.0815 0.0852
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0102 0.0107
Onchocerca volvulus 0.017 0.2555 0.8123
Onchocerca volvulus 0.0077 0.0815 0.2592
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0815 0.0856
Loa Loa (eye worm) glutaminase 0.0307 0.5127 0.8701
Loa Loa (eye worm) hypothetical protein 0.0047 0.0264 0.0448
Onchocerca volvulus 0.0134 0.1881 0.5981
Leishmania major alpha glucosidase II subunit, putative 0.0077 0.0821 1
Brugia malayi glutaminase DH11.1 0.0307 0.5127 0.5127
Echinococcus granulosus geminin 0.0363 0.6182 0.6489
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0821 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.2082 1
Brugia malayi MH2 domain containing protein 0.0134 0.1887 0.1887
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0085 0.0965 0.1561
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Echinococcus multilocularis netrin receptor unc 5 0.0047 0.0264 0.0277
Brugia malayi hypothetical protein 0.0239 0.3859 0.3859
Mycobacterium tuberculosis Conserved protein 0.0077 0.0815 0.0852
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0047 0.0264 0.0277
Brugia malayi Protein kinase domain containing protein 0.0047 0.0264 0.0264
Echinococcus multilocularis L aminoadipate semialdehyde 0.0085 0.0965 0.1013
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.017 0.2566 0.2694
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0821 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.0821 0.0014
Schistosoma mansoni hypothetical protein 0.0047 0.0264 0.0427
Brugia malayi hypothetical protein 0.004 0.0132 0.0132
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0077 0.0821 0.0014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0242 0.0392
Loa Loa (eye worm) glutathione reductase 0.0038 0.0092 0.0156
Onchocerca volvulus 0.0201 0.3145 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.0821 0.0014
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0815 0.0815
Brugia malayi Death domain containing protein 0.0047 0.0264 0.0264
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.0821 0.0014
Echinococcus granulosus L aminoadipate semialdehyde 0.0085 0.0965 0.1013
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.0815 0.9919
Loa Loa (eye worm) hypothetical protein 0.0048 0.0269 0.0456
Plasmodium falciparum thioredoxin reductase 0.0038 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0965 0.1638
Echinococcus granulosus netrin receptor unc 5 0.0047 0.0264 0.0277
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.1887 0.3202
Schistosoma mansoni alpha glucosidase 0.0077 0.0821 0.1328
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Plasmodium falciparum glutathione reductase 0.0038 0.0092 0.5
Mycobacterium ulcerans glutaminase 0.0307 0.5127 1
Echinococcus granulosus Ankyrin 0.0048 0.0269 0.0282
Brugia malayi beta-lactamase family protein 0.0077 0.0815 0.0815
Schistosoma mansoni hypothetical protein 0.0138 0.1968 0.3184
Onchocerca volvulus 0.0049 0.0289 0.092
Loa Loa (eye worm) beta-lactamase 0.0077 0.0815 0.1383
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0085 0.0965 0.0965
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0242 0.0254
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0077 0.0821 0.144
Loa Loa (eye worm) hypothetical protein 0.0239 0.3859 0.6549
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0815 0.9919
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0077 0.0821 0.144
Leishmania major hypothetical protein, conserved 0.0077 0.0815 0.9919
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Trypanosoma brucei glucosidase, putative 0.0077 0.0821 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0077 0.0821 0.0014
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0815 0.1383
Brugia malayi hypothetical protein 0.017 0.2555 0.2555
Onchocerca volvulus 0.0085 0.0965 0.307
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.2082 0.2939
Giardia lamblia Fructose-bisphosphate aldolase 0.0296 0.4918 0.5
Brugia malayi Uncoordinated protein 44 0.0047 0.0264 0.0264
Schistosoma mansoni alpha-glucosidase 0.0299 0.4985 0.8064
Loa Loa (eye worm) hypothetical protein 0.0166 0.2479 0.4206
Brugia malayi glutathione reductase 0.0038 0.0092 0.0092
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.1011 0.1083
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.1011 0.1083
Loa Loa (eye worm) hypothetical protein 0.017 0.2555 0.4335
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.017 0.2566 0.2694
Schistosoma mansoni netrin receptor unc5 0.0047 0.0264 0.0427
Treponema pallidum fructose-bisphosphate aldolase 0.0296 0.4918 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.1194 0.2987
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0542 0.9527 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0242 0.0254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0242 0.0392
Onchocerca volvulus Netrin receptor homolog 0.0047 0.0264 0.0839
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0077 0.0815 0.0852
Echinococcus multilocularis Ankyrin 0.0048 0.0269 0.0282
Schistosoma mansoni hypothetical protein 0.0363 0.6182 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.1011 0.1083
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.1011 0.1083
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.1194 0.1298
Trichomonas vaginalis alpha-glucosidase, putative 0.0077 0.0821 0.0014
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0087 0.1011 0.1546
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0077 0.0821 0.1393
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0242 0.0411
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0132 0.0138
Schistosoma mansoni jun-related protein 0.0138 0.1968 0.3184
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0077 0.0815 0.0852
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0077 0.0815 0.0852
Brugia malayi Thioredoxin reductase 0.0038 0.0092 0.0092
Schistosoma mansoni survival motor neuron protein 0.0049 0.0289 0.0468
Echinococcus multilocularis neutral alpha glucosidase AB 0.0077 0.0821 0.0862
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.2082 0.2345
Schistosoma mansoni alpha-glucosidase 0.0299 0.4985 0.8064
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0242 0.0392
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0132 0.0138
Schistosoma mansoni glutaminase 0.0307 0.5127 0.8294
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0048 0.0269 0.0434
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.4918 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0348 0.5893 0.6186
Mycobacterium tuberculosis Probable reductase 0.0087 0.1011 0.1083
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0815 0.1319
Echinococcus multilocularis jun protein 0.017 0.2566 0.2694
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.3859 0.4051
Schistosoma mansoni hypothetical protein 0.0363 0.6182 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Mycobacterium tuberculosis Probable esterase LipL 0.0077 0.0815 0.0852
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4918 0.9513
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.3859 0.4051
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0491 0.8578 1
Brugia malayi bZIP transcription factor family protein 0.017 0.2566 0.2566
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0242 0.0254
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.1194 0.1298
Loa Loa (eye worm) hypothetical protein 0.0077 0.0815 0.1383
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0092 0.0156
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.4918 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0077 0.0821 0.0862
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0242 0.0254
Echinococcus granulosus nuclear factor of activated T cells 5 0.0542 0.9527 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0348 0.5893 0.6186
Echinococcus multilocularis geminin 0.0363 0.6182 0.6489
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.1011 0.1083
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0102 0.0107
Trichomonas vaginalis glutaminase, putative 0.0307 0.5127 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0132 0.0213
Mycobacterium tuberculosis Probable lipase LipE 0.0077 0.0815 0.0852
Schistosoma mansoni hypothetical protein 0.0049 0.0289 0.0468
Brugia malayi Glycosyl hydrolases family 31 protein 0.0348 0.5893 0.5893
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0815 0.9919

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6 nM Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes ChEMBL. 7861418
Ki (binding) = 14 nM Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes ChEMBL. 7861418
Ki (binding) = 26 nM Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D4 in COS7 cells ChEMBL. 7861418
Ki (binding) = 61 nM Ability to inhibit the binding of [3H]-spiperone to the Dopamine receptor D2L in COS7 cells ChEMBL. 7861418

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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