Detailed information for compound 1471920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.318 | Formula: C21H21Cl2N3
  • H donors: 1 H acceptors: 1 LogP: 5.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)c1c[nH]c(n1)c1cccc(c1)CN1CCCCC1
  • InChi: 1S/C21H21Cl2N3/c22-17-7-8-18(19(23)12-17)20-13-24-21(25-20)16-6-4-5-15(11-16)14-26-9-2-1-3-10-26/h4-8,11-13H,1-3,9-10,14H2,(H,24,25)
  • InChiKey: LINXAVYNSBROCR-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
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 2 (macrophage) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.0015 0.4775
Schistosoma mansoni hypothetical protein 0.0172 0.0128 0.0123
Loa Loa (eye worm) RNA binding protein 0.0068 0.0045 0.004
Schistosoma mansoni sodium-bile acid cotransporter related 0.5013 0.4048 0.4046
Echinococcus granulosus tar DNA binding protein 0.0068 0.0045 0.004
Schistosoma mansoni hypothetical protein 0.0172 0.0128 0.0123
Echinococcus granulosus dna polymerase eta 0.0045 0.0026 0.0021
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0073 0.0068
Leishmania major DNA polymerase eta, putative 0.0032 0.0015 0.4775
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0005 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0045 0.004
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0172 0.0128 0.0123
Echinococcus multilocularis GPCR, family 2 0.0172 0.0128 0.0123
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0005 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.0128 0.0123
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.0073 0.0068
Echinococcus multilocularis dna polymerase eta 0.0045 0.0026 0.0021
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.0073 0.0068
Echinococcus granulosus sodium bile acid cotransporter 1.2363 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0005 0.5
Echinococcus multilocularis sodium bile acid cotransporter 1.2363 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0026 1
Schistosoma mansoni DNA polymerase eta 0.0045 0.0026 0.0021
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0045 0.004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0104 0.0073 0.0068
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.0015 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0543 0.0428 0.0424
Loa Loa (eye worm) hypothetical protein 0.0543 0.0428 0.0424
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0172 0.0128 0.0123
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0172 0.0128 0.0123
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0005 0.1904
Leishmania major DNA polymerase eta, putative 0.0045 0.0026 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0094 0.0089
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0005 0.5
Giardia lamblia DINP protein human, muc B family 0.0019 0.0005 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0543 0.0428 0.0424
Loa Loa (eye worm) hypothetical protein 0.0172 0.0128 0.0123
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0005 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0045 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0073 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.0026 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0104 0.0073 0.0068
Onchocerca volvulus 1.2363 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0104 0.0073 0.0068
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0045 0.004
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Echinococcus multilocularis sodium bile acid cotransporter 1.2363 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0172 0.0128 0.0123
Brugia malayi MH2 domain containing protein 0.0129 0.0094 0.0089
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0005 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0104 0.0073 0.0068
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0005 0.1904
Loa Loa (eye worm) hypothetical protein 0.0045 0.0026 0.0021
Loa Loa (eye worm) latrophilin receptor protein 2 0.0172 0.0128 0.0123
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Echinococcus multilocularis sodium bile acid cotransporter 1.2363 1 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0045 0.004
Echinococcus granulosus sodium bile acid cotransporter 1.2363 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 1.2363 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0026 0.0021
Loa Loa (eye worm) hypothetical protein 0.0371 0.0289 0.0285
Brugia malayi Latrophilin receptor protein 2 0.0172 0.0128 0.0123
Brugia malayi TAR-binding protein 0.0068 0.0045 0.004
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0543 0.0428 0.0424
Loa Loa (eye worm) hypothetical protein 1.2363 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0045 0.004
Brugia malayi RNA binding protein 0.0068 0.0045 0.004
Schistosoma mansoni hypothetical protein 0.0371 0.0289 0.0285
Schistosoma mansoni hypothetical protein 0.0172 0.0128 0.0123
Echinococcus granulosus sodium bile acid cotransporter 1.2363 1 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0045 0.004
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0045 0.004
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0094 0.0089
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0005 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0005 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0045 0.004
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0005 0.1904
Echinococcus granulosus GPCR family 2 0.0172 0.0128 0.0123
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0104 0.0073 0.0068
Brugia malayi latrophilin 2 splice variant baaae 0.0371 0.0289 0.0285
Trypanosoma brucei unspecified product 0.0019 0.0005 0.1904
Schistosoma mansoni sodium-bile acid cotransporter 0.735 0.5941 0.5939
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0172 0.0128 0.0123

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 24 nM Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation ChEMBL. 21115245
EC50 (functional) = 1800 nM Agonist activity at human cloned CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation ChEMBL. 21115245
Emax (functional) = 104 % Agonist activity at human cloned CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation relative to control ChEMBL. 21115245

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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