Detailed information for compound 1764121
Basic information
Technical information
- Name: Unnamed compound
- MW: 440.966 | Formula: C24H29ClN4O2
-
H donors: 1
H acceptors: 3
LogP: 5.83
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2c1cc(n2)c1ccc(cc1)Cl
- InChi: 1S/C24H29ClN4O2/c1-2-3-7-14-28-16-20(23(30)26-19-8-5-4-6-9-19)24(31)29-22(28)15-21(27-29)17-10-12-18(25)13-11-17/h10-13,15-16,19H,2-9,14H2,1H3,(H,26,30)
- InChiKey: ZVQRGTNXPYHJBF-UHFFFAOYSA-N
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 |
| Rattus norvegicus | Cannabinoid CB1 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Cannabinoid CB2 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | neuropeptide F receptor | Cannabinoid CB2 receptor | 360 aa | 348 aa | 24.7 % |
| Schistosoma japonicum | ko:K04135 adrenergic receptor, alpha 1a, putative | Cannabinoid CB2 receptor | 360 aa | 370 aa | 23.8 % |
| Schistosoma japonicum | ko:K04134 cholinergic receptor, invertebrate, putative | Cannabinoid CB2 receptor | 360 aa | 360 aa | 23.1 % |
| Schistosoma mansoni | opsin-like receptor | Cannabinoid CB2 receptor | 360 aa | 314 aa | 22.0 % |
| Onchocerca volvulus | Cannabinoid CB2 receptor | 360 aa | 297 aa | 21.9 % | |
| Onchocerca volvulus | Cannabinoid CB2 receptor | 360 aa | 389 aa | 21.1 % | |
| Echinococcus granulosus | allatostatin A receptor | Cannabinoid CB2 receptor | 360 aa | 363 aa | 22.9 % |
| Echinococcus granulosus | neuropeptide receptor | Cannabinoid CB2 receptor | 360 aa | 337 aa | 24.0 % |
| Echinococcus multilocularis | allatostatin A receptor | Cannabinoid CB2 receptor | 360 aa | 342 aa | 22.8 % |
| Echinococcus multilocularis | neuropeptide receptor | Cannabinoid CB2 receptor | 360 aa | 299 aa | 24.7 % |
| Schistosoma mansoni | biogenic amine (5HT) receptor | Cannabinoid CB2 receptor | 360 aa | 370 aa | 23.5 % |
| Onchocerca volvulus | Cannabinoid CB2 receptor | 360 aa | 327 aa | 19.6 % | |
| Onchocerca volvulus | Cannabinoid CB2 receptor | 360 aa | 330 aa | 20.9 % | |
| Schistosoma japonicum | ko:K04209 neuropeptide Y receptor, invertebrate, putative | Cannabinoid CB2 receptor | 360 aa | 311 aa | 20.6 % |
| Schistosoma mansoni | peptide (allatostatin)-like receptor | Cannabinoid CB2 receptor | 360 aa | 323 aa | 22.6 % |
| Onchocerca volvulus | Phospholipase d-related homolog | Cannabinoid CB2 receptor | 360 aa | 309 aa | 23.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.2203 | 1 | 1 |
| Echinococcus granulosus | c src tyrosine kinase | 0.2203 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2203 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.2203 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.2203 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.2203 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.2203 | 1 | 1 |
| Brugia malayi | SRC-1 | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fps85D | 0.2203 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase shark | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Brugia malayi | SH2 domain containing protein | 0.2203 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.2203 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Schistosoma mansoni | tyrosine kinase | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Srms | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase ABL1 | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.2203 | 1 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase shark | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Brugia malayi | protein-tyrosine kinase | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2203 | 1 | 1 |
| Onchocerca volvulus | 0.2203 | 1 | 1 | |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.2203 | 1 | 1 |
| Brugia malayi | SH2 domain containing protein | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.2203 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.2203 | 1 | 1 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.2203 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase ABL1 | 0.2203 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2203 | 1 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.2203 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.2203 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 8 % | Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor at > 10 uM after 90 mins by scintillation counting analysis | ChEMBL. | 23697626 |
| Activity (binding) | = 15 % | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane at > 10 uM after 90 mins by scintillation counting analysis | ChEMBL. | 23697626 |
| Activity (functional) | = 79 % | Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production at 1 uM by scintillation counting analysis relative to WIN55212-2 | ChEMBL. | 23697626 |
| Activity (functional) | = 94 % | Inverse agonist activity at human CB2 receptor expressed in CHO cell membrane assessed as increase in forskolin-stimulated cAMP production at 10 uM by scintillation counting analysis relative to WIN55212-2 | ChEMBL. | 23697626 |
| Ki (binding) | = 55 nM | Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting analysis | ChEMBL. | 23697626 |
| Ki (binding) | = 58 nM | Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis | ChEMBL. | 23697626 |
| Ki (binding) | > 10000 nM | Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis | ChEMBL. | 23697626 |
| Ki (binding) | > 10000 nM | Displacement of [3H]CP-55940 from Sprague-Dawley rat brain CB1 receptor after 90 mins by scintillation counting analysis | ChEMBL. | 23697626 |
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.
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
- ChEMBL: CHEMBL2381795
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.