Detailed information for compound 1952479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.585 | Formula: C27H35N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1onc(c1)C)N[C@@H]1CC[C@H](CC1)CCN1CCC(CC1)c1coc2c1cccc2
  • InChi: 1S/C27H35N3O3/c1-19-16-23(33-29-19)17-27(31)28-22-8-6-20(7-9-22)10-13-30-14-11-21(12-15-30)25-18-32-26-5-3-2-4-24(25)26/h2-5,16,18,20-22H,6-15,17H2,1H3,(H,28,31)/t20-,22-
  • InChiKey: LQSBOQJIPVGJNY-AQYVVDRMSA-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 dopamine receptor D3 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No references
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL No 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA polymerase eta 0.0018 0.0117 0.001
Echinococcus multilocularis dna polymerase eta 0.0018 0.0117 0.001
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0034 0.0442 0.0814
Onchocerca volvulus 0.0034 0.0442 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0504 1 1
Echinococcus multilocularis dna polymerase kappa 0.0018 0.0117 0.001
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0018 0.0117 0.001
Echinococcus multilocularis lamin dm0 0.0026 0.0266 0.0161
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0504 1 1
Trypanosoma brucei unspecified product 0.0018 0.0117 0.2639
Loa Loa (eye worm) beta-lactamase 0.0034 0.0442 0.0421
Mycobacterium ulcerans DNA polymerase IV 0.0018 0.0117 0.003
Echinococcus granulosus geminin 0.0342 0.6703 0.6667
Echinococcus multilocularis musashi 0.0026 0.0266 0.0161
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0504 1 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0504 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.2649 0.2632
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0442 0.0338
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0442 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Echinococcus multilocularis lamin 0.0026 0.0266 0.0161
Entamoeba histolytica hypothetical protein 0.0504 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.073 0.063
Trypanosoma cruzi DNA polymerase eta, putative 0.0018 0.0117 0.0286
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0175 0.3303 1
Entamoeba histolytica hypothetical protein 0.0329 0.6438 0.64
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.0442 0.0338
Leishmania major DNA polymerase eta, putative 0.0018 0.0117 0.0286
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.0117 0.2639
Brugia malayi intermediate filament protein 0.0026 0.0266 0.0244
Giardia lamblia DINP protein human, muc B family 0.0018 0.0117 1
Schistosoma mansoni hypothetical protein 0.0342 0.6703 0.6667
Echinococcus granulosus lamin 0.0026 0.0266 0.0161
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0034 0.0442 0.0814
Echinococcus granulosus intermediate filament protein 0.0026 0.0266 0.0161
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Entamoeba histolytica hypothetical protein 0.0504 1 1
Schistosoma mansoni hypothetical protein 0.0342 0.6703 0.6667
Brugia malayi ImpB/MucB/SamB family protein 0.0018 0.0117 0.0095
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0442 1
Toxoplasma gondii ABC1 family protein 0.0034 0.0442 0.0338
Schistosoma mansoni lamin 0.0026 0.0266 0.0161
Trypanosoma brucei DNA polymerase eta, putative 0.0018 0.0117 0.2639
Mycobacterium tuberculosis Conserved protein 0.0034 0.0442 0.0814
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0504 1 1
Leishmania major hypothetical protein, conserved 0.0034 0.0442 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0034 0.0442 0.0421
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0107 0.0085
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0.0117 0.0286
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0504 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.0442 0.0338
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0504 1 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0175 0.3303 1
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0442 0.0338
Mycobacterium ulcerans DNA polymerase IV 0.0018 0.0117 0.003
Echinococcus granulosus beta LACTamase domain containing family member 0.0034 0.0442 0.0338
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.073 0.063
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Mycobacterium tuberculosis Probable lipase LipD 0.0034 0.0442 0.0814
Brugia malayi beta-lactamase family protein 0.0034 0.0442 0.0421
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0504 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.0117 0.2639
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.073 0.0709
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0504 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0107 0.2422
Wolbachia endosymbiont of Brugia malayi deoxycytidine triphosphate deaminase 0.0175 0.3303 0.323
Schistosoma mansoni intermediate filament proteins 0.0026 0.0266 0.0161
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0.0117 0.0286
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0.0117 0.0286
Mycobacterium ulcerans hypothetical protein 0.0034 0.0442 0.1048
Echinococcus multilocularis muscleblind protein 0.0143 0.2649 0.2569
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0034 0.0442 0.0814
Schistosoma mansoni terminal deoxycytidyl transferase 0.0018 0.0117 0.001
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0018 0.0117 0.001
Onchocerca volvulus 0.0034 0.0442 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0504 1 1
Echinococcus granulosus dna polymerase eta 0.0018 0.0117 0.001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.073 0.063
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.0117 0.2639
Echinococcus granulosus muscleblind protein 0.0143 0.2649 0.2569
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0442 0.0338
Mycobacterium tuberculosis Probable lipase LipE 0.0034 0.0442 0.0814
Echinococcus granulosus dna polymerase kappa 0.0018 0.0117 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.073 0.063
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Brugia malayi ImpB/MucB/SamB family protein 0.0018 0.0117 0.0095
Loa Loa (eye worm) hypothetical protein 0.0025 0.0256 0.0235
Echinococcus multilocularis dUTP pyrophosphatase 0.0504 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0175 0.3303 0.7772
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0504 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0266 0.0244
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0442 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0018 0.0117 0.001
Brugia malayi beta-lactamase family protein 0.0034 0.0442 0.0421
Onchocerca volvulus 0.0034 0.0442 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.022 0.4219 1
Schistosoma mansoni lamin 0.0026 0.0266 0.0161
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0175 0.3303 0.323
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0175 0.3303 0.323
Mycobacterium ulcerans esterase/lipase LipP 0.0034 0.0442 0.1048
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0018 0.0117 0.0023
Mycobacterium tuberculosis Conserved protein 0.0034 0.0442 0.0814
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Brugia malayi Muscleblind-like protein 0.0143 0.2649 0.2632
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0504 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0034 0.0442 0.0814
Loa Loa (eye worm) hypothetical protein 0.0143 0.2649 0.2632
Mycobacterium ulcerans lipase LipD 0.0034 0.0442 0.1048
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0175 0.3303 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0034 0.0442 0.1048
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Echinococcus multilocularis geminin 0.0342 0.6703 0.6667
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0504 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Mycobacterium ulcerans beta-lactamase 0.0034 0.0442 0.1048
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0504 1 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0018 0.0117 0.0095
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0.0117 0.0286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.073 0.063
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0442 0.0338
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.073 0.063
Echinococcus granulosus lamin dm0 0.0026 0.0266 0.0161
Trichomonas vaginalis DNA polymerase eta, putative 0.0018 0.0117 0.001
Leishmania major DNA polymerase kappa, putative 0.0018 0.0117 0.0286
Loa Loa (eye worm) dUTP diphosphatase 0.0504 1 1
Echinococcus multilocularis muscleblind protein 1 0.0143 0.2649 0.2569
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0018 0.0117 0.0286
Mycobacterium tuberculosis Conserved protein 0.0034 0.0442 0.0814
Trichomonas vaginalis esterase, putative 0.0034 0.0442 0.0338
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0266 0.0244
Entamoeba histolytica hypothetical protein 0.0329 0.6438 0.64
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0266 0.0244
Echinococcus multilocularis beta LACTamase domain containing family member 0.0034 0.0442 0.0338
Loa Loa (eye worm) hypothetical protein 0.0034 0.0442 0.0421
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.073 0.063
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.073 0.0709
Brugia malayi beta-lactamase 0.0034 0.0442 0.0421
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0018 0.0117 0.001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0442 0.0338
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0442 0.0338
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0034 0.0442 0.0421
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0107 0.0085
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0266 0.0244
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0117 0.2639
Entamoeba histolytica hypothetical protein 0.0175 0.3303 0.323
Echinococcus granulosus dUTP pyrophosphatase 0.0504 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0034 0.0442 0.0814
Mycobacterium tuberculosis Conserved hypothetical protein 0.0018 0.0117 0.0023
Loa Loa (eye worm) hypothetical protein 0.0018 0.0117 0.0095
Entamoeba histolytica deoxycytidyl transferase, putative 0.0018 0.0117 0.001

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.68 nM BindingDB_Patents: Radioligand Binding Assay. liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1, 1.5 mM CaCl2, pH=7.4; 5-HT2A: 50 mM Tris-HCl, 10 mM MgCl2, 1 mM EGTA, pH=7.4), homogenized with a Polytron for 20-30 sec at 12.000 rpm and adjusted to a final concentration of approximately 7.5 ug protein / well (D2, D3) and 15 ug protein / well (5-HT2A), respectively.The binding affinity (IQ) of the compounds was determined using radioligand binding. Membranes were incubated in a total volume of 200 ul with a fixed concentration of radioligand (final concentration approximately 0.7 nM [3H] -spiperone for D2, 0.5 nM [3H] -spiperone for D3, and 1.1 nM [3H]-ketanserin for 5-HT2A) and ten concentrations of test compound in ranging between 10uM - 0.1 nM for 1 h at RT. At the end of the incubation, the reaction mixtures were filtered on to unifilter 96-well white microplates with bonded GF/C filters. ChEMBL. No reference
Ki (binding) = 7.71 nM Radioligand Binding Assay BINDINGDB. No reference
Ki (binding) = 83.59 nM Radioligand Binding Assay BINDINGDB. No reference

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

No literature references available for this target.

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