Detailed information for compound 1840153
Basic information
Technical information
- Name: Unnamed compound
- MW: 312.338 | Formula: C18H17FN2O2
-
H donors: 1
H acceptors: 1
LogP: 2.68
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(C#Cc2cncc(c2)OC[C@@H]2CCN2)cc(c1)F
- InChi: 1S/C18H17FN2O2/c1-22-17-7-13(6-15(19)9-17)2-3-14-8-18(11-20-10-14)23-12-16-4-5-21-16/h6-11,16,21H,4-5,12H2,1H3/t16-/m0/s1
- InChiKey: WMCQLMHGBWMGAH-INIZCTEOSA-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 |
|---|---|---|---|
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha3/beta4 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha2/beta4 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha4/beta4 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha2/beta2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha3/beta2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor protein alpha-7 subunit | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, nicotinic, beta 2 (neuronal) | References | |
| Homo sapiens | cholinergic receptor, nicotinic, alpha 4 (neuronal) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0236 | 0.0493 | 0.0493 |
| Leishmania major | methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein | 0.0505 | 0.2839 | 0.2839 |
| Trypanosoma brucei | 3-methylcrotonyl-CoA carboxylase alpha subunit, putative | 0.0505 | 0.2839 | 0.2839 |
| Wolbachia endosymbiont of Brugia malayi | Acetyl/propionyl-CoA carboxylase, alpha subunit | 0.0505 | 0.2839 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor alpha subunit | 0.0236 | 0.0493 | 0.0493 |
| Trypanosoma cruzi | acetyl-CoA carboxylase | 0.082 | 0.5594 | 1 |
| Trypanosoma cruzi | 3-methylcrotonyl-CoA carboxylase, putative | 0.0505 | 0.2839 | 0.5074 |
| Schistosoma mansoni | pyruvate carboxylase | 0.0505 | 0.2839 | 0.2839 |
| Loa Loa (eye worm) | carboxyl transferase domain-containing protein | 0.1278 | 0.9595 | 1 |
| Trypanosoma brucei | 3-methylcrotonyl-CoA carboxylase alpha subunit, putative | 0.0505 | 0.2839 | 0.2839 |
| Toxoplasma gondii | acetyl-CoA carboxylase ACC1 | 0.1325 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor subunit alpha 8 | 0.0236 | 0.0493 | 0.0493 |
| Plasmodium falciparum | biotin carboxylase subunit of acetyl CoA carboxylase, putative | 0.0959 | 0.6803 | 0.5 |
| Echinococcus multilocularis | acetyl coenzyme A carboxylase 1 | 0.1325 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0236 | 0.0493 | 0.0493 |
| Schistosoma mansoni | acetyl-CoA carboxylase | 0.1325 | 1 | 1 |
| Toxoplasma gondii | pyruvate carboxylase | 0.0505 | 0.2839 | 0.2839 |
| Entamoeba histolytica | acetyl-coA carboxylase, putative | 0.0226 | 0.0405 | 0.5 |
| Brugia malayi | Carboxyl transferase domain containing protein | 0.1278 | 0.9595 | 1 |
| Mycobacterium ulcerans | acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 | 0.0505 | 0.2839 | 1 |
| Mycobacterium ulcerans | pyruvate carboxylase | 0.0505 | 0.2839 | 1 |
| Chlamydia trachomatis | biotin carboxylase | 0.0458 | 0.2433 | 1 |
| Schistosoma mansoni | methylcrotonyl-CoA carboxylase | 0.0505 | 0.2839 | 0.2839 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor alpha subunit | 0.0236 | 0.0493 | 0.0493 |
| Trypanosoma brucei | acetyl-CoA carboxylase | 0.1325 | 1 | 1 |
| Onchocerca volvulus | 0.0236 | 0.0493 | 0.5 | |
| Mycobacterium ulcerans | bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 | 0.0505 | 0.2839 | 1 |
| Trypanosoma brucei | unspecified product | 0.0332 | 0.1329 | 0.1329 |
| Echinococcus granulosus | propionyl coenzyme A carboxylase alpha chain | 0.0505 | 0.2839 | 0.2839 |
| Echinococcus granulosus | nicotinic acetylcholine receptor a11 subunit | 0.0236 | 0.0493 | 0.0493 |
| Leishmania major | carboxylase, putative | 0.0505 | 0.2839 | 0.2839 |
| Schistosoma mansoni | methylcrotonyl-CoA carboxylase | 0.0505 | 0.2839 | 0.2839 |
| Trypanosoma cruzi | 3-methylcrotonyl-CoA carboxylase, putative | 0.0505 | 0.2839 | 0.5074 |
| Mycobacterium leprae | Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) | 0.0505 | 0.2839 | 1 |
| Giardia lamblia | Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative | 0.0226 | 0.0405 | 0.5 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit alpha 8 | 0.0236 | 0.0493 | 0.0493 |
| Mycobacterium tuberculosis | Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie | 0.0505 | 0.2839 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor a11 subunit | 0.0236 | 0.0493 | 0.0493 |
| Mycobacterium ulcerans | acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 | 0.0505 | 0.2839 | 1 |
| Onchocerca volvulus | 0.0236 | 0.0493 | 0.5 | |
| Mycobacterium tuberculosis | Probable pyruvate carboxylase Pca (pyruvic carboxylase) | 0.0505 | 0.2839 | 1 |
| Onchocerca volvulus | Putative nachr subunit | 0.0236 | 0.0493 | 0.5 |
| Leishmania major | acetyl-CoA carboxylase, putative | 0.1325 | 1 | 1 |
| Onchocerca volvulus | 0.0236 | 0.0493 | 0.5 | |
| Plasmodium vivax | biotin carboxylase subunit of acetyl CoA carboxylase, putative | 0.0959 | 0.6803 | 0.5 |
| Toxoplasma gondii | acetyl-coA carboxylase ACC2 | 0.1325 | 1 | 1 |
| Echinococcus multilocularis | propionyl coenzyme A carboxylase alpha chain | 0.0505 | 0.2839 | 0.2839 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.076 nM | Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay | ChEMBL. | 24047231 |
| Ki (binding) | = 0.091 nM | Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
| Ki (binding) | = 0.59 nM | Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
| Ki (binding) | = 10 nM | Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
| Ki (binding) | = 53 nM | Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
| Ki (binding) | = 1300 nM | Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
| Ki (binding) | = 1500 nM | Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs | ChEMBL. | 24047231 |
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: CHEMBL3086986
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.