Detailed information for compound 1004381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.782 | Formula: C23H19Cl3N4O
  • H donors: 1 H acceptors: 2 LogP: 6.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(nn(c1c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl)C1=NC2(C(=O)N1)CCC2
  • InChi: 1S/C23H19Cl3N4O/c1-2-16-19(21-27-22(31)23(28-21)10-3-11-23)29-30(18-9-8-15(25)12-17(18)26)20(16)13-4-6-14(24)7-5-13/h4-9,12H,2-3,10-11H2,1H3,(H,27,28,31)
  • InChiKey: PYHFAECIDZYWNP-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
Echinococcus multilocularis uridine phosphorylase 1 0.02 0.273 0.489
Echinococcus multilocularis muscleblind protein 0.0155 0.1961 0.3514
Echinococcus granulosus PHD finger protein rhinoceros 0.0092 0.0871 0.156
Echinococcus multilocularis amyloid beta A4 protein 0.0071 0.0525 0.094
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0221 0.0653
Plasmodium falciparum phd finger protein, putative 0.0092 0.0871 1
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.01 0.1013 0.1814
Echinococcus granulosus muscleblind protein 0.0155 0.1961 0.3514
Echinococcus multilocularis dna polymerase eta 0.0047 0.0099 0.0177
Brugia malayi jmjC domain containing protein 0.03 0.4441 1
Schistosoma mansoni uridine phosphorylase 0.02 0.273 0.8065
Echinococcus multilocularis sodium channel protein 0.0042 0.0027 0.0049
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0871 0.2261
Echinococcus multilocularis tumor protein p63 0.0366 0.5582 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.2447 0.5667
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0076 0.0612 0.0518
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0107 0.1135 0.1046
Schistosoma mansoni hypothetical protein 0.0184 0.2451 0.7243
Brugia malayi Bromodomain containing protein 0.0092 0.0871 0.1961
Echinococcus multilocularis lysine specific demethylase 5A 0.0111 0.1201 0.2151
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0624 1 1
Echinococcus multilocularis geminin 0.0184 0.2451 0.4391
Echinococcus multilocularis PHD finger protein rhinoceros 0.0092 0.0871 0.156
Schistosoma mansoni uridine phosphorylase 0.02 0.273 0.8065
Loa Loa (eye worm) jmjC domain-containing protein 0.0111 0.1201 0.3118
Echinococcus granulosus tumor protein p63 0.0366 0.5582 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.03 0.4441 0.7955
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0624 1 1
Loa Loa (eye worm) X11 protein 0.0071 0.0525 0.1362
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0076 0.0612 0.1095
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.03 0.4441 0.7955
Brugia malayi hypothetical protein 0.0069 0.0477 0.1074
Loa Loa (eye worm) hypothetical protein 0.0047 0.0099 0.0257
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0061 0.0343 0.0246
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.01 0.1013 0.2992
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.01 0.1013 0.1814
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0189 0.0426
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative 0.0064 0.0396 0.0891
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0076 0.0612 0.5
Echinococcus granulosus geminin 0.0184 0.2451 0.4391
Schistosoma mansoni amyloid beta A4 protein related 0.0071 0.0525 0.155
Onchocerca volvulus Alhambra homolog 0.0092 0.0871 0.3808
Echinococcus granulosus amyloid beta A4 protein 0.0071 0.0525 0.094
Loa Loa (eye worm) jmjC domain-containing protein 0.0189 0.2541 0.6599
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Loa Loa (eye worm) hypothetical protein 0.01 0.1013 0.263
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0088 0.0806 0.0714
Toxoplasma gondii hypothetical protein 0.0101 0.1027 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Loa Loa (eye worm) uridine phosphorylase 0.02 0.273 0.7088
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.01 0.1013 0.1814
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0624 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.1201 0.3548
Schistosoma mansoni jumonji domain containing protein 0.0238 0.3384 1
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Onchocerca volvulus Glucosylceramidase homolog 0.0174 0.2287 1
Schistosoma mansoni lipoxygenase 0.0179 0.2374 0.7015
Echinococcus granulosus voltage dependent calcium channel 0.01 0.1013 0.1814
Mycobacterium tuberculosis Conserved hypothetical protein 0.0329 0.4937 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0099 0.0223
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0189 0.0491
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.01 0.1013 0.1814
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0061 0.0343 0.0246
Schistosoma mansoni jumonji/arid domain-containing protein 0.0111 0.1201 0.3548
Schistosoma mansoni lipoxygenase 0.0106 0.1117 0.3301
Brugia malayi jmjC domain containing protein 0.0111 0.1201 0.2704
Echinococcus granulosus ubiquitin specific protease 41 0.0076 0.0612 0.1095
Mycobacterium ulcerans hypothetical protein 0.0329 0.4937 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0265 0.3851 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0088 0.0806 0.0714
Brugia malayi Muscleblind-like protein 0.0155 0.1961 0.4417
Echinococcus multilocularis ubiquitin specific protease 41 0.0076 0.0612 0.1095
Schistosoma mansoni hypothetical protein 0.0184 0.2451 0.7243
Loa Loa (eye worm) PHD-finger family protein 0.0092 0.0871 0.2261
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.01 0.1013 0.2992
Loa Loa (eye worm) hypothetical protein 0.0155 0.1961 0.5093
Loa Loa (eye worm) hypothetical protein 0.0157 0.1992 0.5172
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Loa Loa (eye worm) calcium channel 0.01 0.1013 0.263
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0092 0.0871 0.2573
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0076 0.0612 0.0518
Echinococcus multilocularis voltage dependent calcium channel 0.01 0.1013 0.1814
Plasmodium vivax hypothetical protein, conserved 0.0092 0.0871 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0179 0.2374 0.4253
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0042 0.0027 0.0049
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0189 0.0426
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.01 0.1013 0.1814
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.01 0.1013 0.1814
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0076 0.0612 0.0518
Echinococcus multilocularis jumonji domain containing protein 0.0127 0.1485 0.2661
Schistosoma mansoni voltage-gated cation channel 0.01 0.1013 0.2992
Echinococcus multilocularis muscleblind protein 1 0.0155 0.1961 0.3514
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0076 0.0612 0.1807
Schistosoma mansoni DNA polymerase eta 0.0047 0.0099 0.0292
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0265 0.3851 0.8672
Brugia malayi uridine phosphorylase family protein 0.02 0.273 0.6147
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0076 0.0612 0.1095
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0076 0.0612 0.1807
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.2447 0.5667
Loa Loa (eye worm) hypothetical protein 0.0054 0.0221 0.0574
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0088 0.0806 0.0714
Trichomonas vaginalis glucosylceramidase, putative 0.0265 0.3851 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0088 0.0806 0.0714
Echinococcus granulosus uridine phosphorylase 1 0.02 0.273 0.489
Schistosoma mansoni hypothetical protein 0.0092 0.0871 0.2573
Echinococcus granulosus peregrin 0.0092 0.0871 0.156
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0295 0.4365 0.4309
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.01 0.1013 0.1814
Echinococcus granulosus lysine specific demethylase 5A 0.0111 0.1201 0.2151
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0076 0.0612 0.1095
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.01 0.1013 0.2281
Echinococcus granulosus jumonji domain containing protein 0.0127 0.1485 0.2661
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0076 0.0612 0.1377
Loa Loa (eye worm) hypothetical protein 0.0069 0.0477 0.1238
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0295 0.4365 0.4309
Echinococcus granulosus dna polymerase eta 0.0047 0.0099 0.0177
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0076 0.0612 0.1095
Onchocerca volvulus 0.0054 0.0221 0.0966
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0076 0.0612 0.0518
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0179 0.2374 0.4253
Echinococcus multilocularis voltage dependent calcium channel 0.01 0.1013 0.1814
Mycobacterium leprae probable uridine phosphorylase 0.02 0.273 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.1961 0.5093
Echinococcus multilocularis peregrin 0.0092 0.0871 0.156
Brugia malayi PHD-finger family protein 0.0092 0.0871 0.1961
Loa Loa (eye worm) hypothetical protein 0.0076 0.0612 0.1588
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0295 0.4365 0.4309
Loa Loa (eye worm) hypothetical protein 0.0052 0.0189 0.0491
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2287 0.5171
Giardia lamblia PHD finger protein 15 0.0092 0.0871 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 12.3 nM Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding ChEMBL. 19530697
IC50 (binding) = 22.8 nM Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells ChEMBL. 19530697
IC50 (binding) = 3177.2 nM Displacement of [3H]CP-55940 from human recombinant CB2R expressed in HEK293 cells ChEMBL. 19530697
Intrinsic activity (binding) Intrinsic activity at human recombinant CB1R expressed in HEK293 cells assessed as Eu-GTP binding at 10 uM relative to basal level ChEMBL. 19530697

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.