Detailed information for compound 73432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.44 | Formula: C21H24N4O3
  • H donors: 0 H acceptors: 3 LogP: 2.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCCCN1CCN(CC1)c1ncccn1
  • InChi: 1S/C21H24N4O3/c1-16-14-20(26)28-19-15-17(4-5-18(16)19)27-13-3-8-24-9-11-25(12-10-24)21-22-6-2-7-23-21/h2,4-7,14-15H,3,8-13H2,1H3
  • InChiKey: FUEJWMOQCYOKMY-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 Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Alpha-1a adrenergic receptor 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 biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 399 aa 20.8 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 418 aa 30.4 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 386 aa 31.6 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.3 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 443 aa 31.2 %
Schistosoma japonicum FMRFamide receptor, putative Alpha-1a adrenergic receptor   466 aa 374 aa 19.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Echinococcus multilocularis neuropeptide Y receptor Alpha-1a adrenergic receptor   466 aa 419 aa 19.6 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.5 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 398 aa 21.4 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0112 0.0726 0.0465
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0315 0.3665 0.8684
Loa Loa (eye worm) thymidylate kinase 0.0081 0.0273 0.0746
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0116 0.0779 1
Plasmodium vivax DNA polymerase alpha, putative 0.0146 0.1218 0.2786
Brugia malayi DNA polymerase family B containing protein 0.0112 0.0726 0.1335
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0146 0.1218 0.2786
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0112 0.0726 0.1335
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0166 0.1501 0.3142
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0315 0.3665 1
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0122 0.0874 0.0617
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0112 0.0726 0.1159
Brugia malayi RNase H family protein 0.0116 0.0779 0.1492
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0112 0.0726 0.0465
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0158 0.1392 0.3299
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0112 0.0726 0.1981
Schistosoma mansoni phosphoglucomutase 0.0116 0.0779 0.052
Trypanosoma brucei ingi protein (ORF1) 0.0133 0.1027 0.0774
Trypanosoma brucei RNA helicase, putative 0.075 1 1
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0112 0.0726 0.1335
Trypanosoma cruzi ribonuclease H1, putative 0.0116 0.0779 0.1296
Chlamydia trachomatis thymidylate kinase 0.0081 0.0273 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0133 0.1027 0.0774
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0112 0.0726 0.1981
Mycobacterium ulcerans hypothetical protein 0.0184 0.1773 1
Trichomonas vaginalis DNA polymerase II, putative 0.0122 0.0874 0.2384
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0166 0.1501 0.3142
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0252 0.2759 0.6364
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0112 0.0726 0.1335
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0112 0.0726 0.1159
Mycobacterium tuberculosis Conserved hypothetical protein 0.0184 0.1773 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0116 0.0779 0.1492
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0315 0.3665 0.3487
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0315 0.3665 1
Echinococcus multilocularis ribonuclease H1 0.0116 0.0779 0.1492
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0315 0.3665 1
Onchocerca volvulus DNA polymerase homolog 0.0112 0.0726 0.1335
Toxoplasma gondii DNA polymerase family B protein 0.0112 0.0726 0.1335
Giardia lamblia Ribonuclease H 0.0116 0.0779 0.1492
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0122 0.0874 0.2384
Leishmania major ribonuclease H1, putative 0.0116 0.0779 0.1296
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0315 0.3665 1
Giardia lamblia DNA polymerase alpha subunit A 0.0096 0.0486 0.0628
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0112 0.0726 0.1335
Brugia malayi DNA polymerase alpha catalytic subunit 0.0146 0.1218 0.2786
Trichomonas vaginalis ribonuclease H1, putative 0.0116 0.0779 0.2127
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0112 0.0726 0.1335
Toxoplasma gondii ribonuclease HI protein 0.0116 0.0779 0.1492
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0315 0.3665 1
Treponema pallidum ribonuclease H (rnhA) 0.0116 0.0779 1
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0315 0.3665 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1737 0.4739
Echinococcus granulosus ribonuclease H1 0.0116 0.0779 0.1492
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0315 0.3665 0.8684
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0166 0.1501 0.1262
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0112 0.0726 0.1335
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0315 0.3665 1
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0315 0.3665 0.3487
Trichomonas vaginalis thymidylate kinase, putative 0.0081 0.0273 0.0746
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0112 0.0726 0.1335
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0122 0.0874 0.1537
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0112 0.0726 0.1335
Brugia malayi RNase H family protein 0.0116 0.0779 0.1492
Brugia malayi RNase H family protein 0.0116 0.0779 0.1492
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0112 0.0726 0.1335
Plasmodium falciparum thymidylate kinase 0.0081 0.0273 0.0746
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0158 0.1392 0.3299
Trichomonas vaginalis thymidylate kinase, putative 0.0081 0.0273 0.0746
Trypanosoma brucei hypothetical protein, conserved 0.0133 0.1027 0.0774
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0182 0.1737 0.4315
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.035 0.418 1
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0122 0.0874 0.1537
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0112 0.0726 0.0465
Trypanosoma brucei ribonuclease H1 0.0116 0.0779 0.052
Trypanosoma brucei unspecified product 0.0133 0.1027 0.0774
Trypanosoma brucei mitochondrial DNA polymerase beta 0.035 0.418 0.4016
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0081 0.0273 0.5
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0112 0.0726 0.0465
Trypanosoma brucei ingi protein (ORF1) 0.0133 0.1027 0.0774
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0315 0.3665 1
Brugia malayi DNA polymerase delta catalytic subunit 0.0315 0.3665 1
Schistosoma mansoni phosphoglucomutase 0.0116 0.0779 0.052
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0315 0.3665 1
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0158 0.1392 0.115
Leishmania major mitochondrial DNA polymerase beta 0.035 0.418 1
Schistosoma mansoni phosphoglucomutase 0.0116 0.0779 0.052
Toxoplasma gondii DNA polymerase 0.0315 0.3665 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.035 0.418 1
Trypanosoma cruzi ribonuclease H1, putative 0.0116 0.0779 0.1296
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0112 0.0726 0.1159

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.37 Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta ChEMBL. 12482418
Ki (binding) = 5.63 Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin ChEMBL. 12482418
Ki (binding) = 6.49 Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]-spiperone ChEMBL. 12482418
Log Ki (binding) = 5.63 Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin ChEMBL. 12482418
Log Ki (binding) = 6.49 Binding affinity towards Dopamine receptor D2 in rat frontal striatum using [3H]-spiperone ChEMBL. 12482418
pA2 (binding) = 7.37 Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta ChEMBL. 12482418

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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