Detailed information for compound 145791
Basic information
Technical information
- Name: Unnamed compound
- MW: 372.259 | Formula: C18H18BrN3O
-
H donors: 2
H acceptors: 2
LogP: 5.09
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1cc2[n+](nc1CC)ccc1c2[nH]c2c1ccc(c2)O.[Br-]
- InChi: 1S/C18H17N3O.BrH/c1-3-11-9-17-18-14(7-8-21(17)20-15(11)4-2)13-6-5-12(22)10-16(13)19-18;/h5-10H,3-4H2,1-2H3,(H,19,20,22);1H
- InChiKey: OVFUAYRRCCUMSL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
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 | isocitrate dehydrogenase, putative | 0.0015 | 0 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0187 | 1 | 1 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0187 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0187 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0038 | 0.1299 | 0.1299 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0015 | 0 | 0.5 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0015 | 0 | 0.5 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0017 | 0.0123 | 0.0123 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0055 | 0.2312 | 0.2312 |
| Loa Loa (eye worm) | hypothetical protein | 0.0055 | 0.2312 | 0.2312 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | hypothetical protein | 0.0017 | 0.0123 | 0.0123 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1299 | 0.1299 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0187 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0015 | 0 | 0.5 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0015 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0017 | 0.0123 | 0.0123 |
| Echinococcus granulosus | tar DNA binding protein | 0.0187 | 1 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0017 | 0.0123 | 0.0123 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0017 | 0.0123 | 0.0123 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | hypothetical protein | 0.0038 | 0.1299 | 0.1299 |
| Schistosoma mansoni | hypothetical protein | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | hypothetical protein | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0187 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0055 | 0.2312 | 0.2312 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0055 | 0.2312 | 0.2312 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0187 | 1 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0015 | 0 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0187 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0187 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0187 | 1 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0017 | 0.0123 | 0.0123 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0123 | 0.0123 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0015 | 0 | 0.5 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0017 | 0.0123 | 0.0123 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0187 | 1 | 1 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0017 | 0.0123 | 0.0123 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0187 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Concentration (functional) | = 10 uM | Cytotoxicity against L1210 leukaemia cells | ChEMBL. | 12182872 |
| Concentration (functional) | = 10 uM | Cytotoxicity against L1210 leukaemia cells | ChEMBL. | 12182872 |
| IC50 (functional) | = 10 uM | Inhibitory concentration required against L1210 leukaemia cells | ChEMBL. | 12182872 |
| IC50 (functional) | = 10 uM | Inhibitory concentration required against L1210 leukaemia cells | ChEMBL. | 12182872 |
| Treated cells (functional) | NA 0 % | Effect on L1210 cell cycle was determined and percent of treated cells in the G1 phase of L1210 leukaemia cells was determined; NS implies not significant. | ChEMBL. | 12182872 |
| Treated cells (functional) | NA 0 % | Effect on L1210 cell cycle was determined and percent of treated cells in the G2M phase of L1210 leukaemia cells was determined; NS implies not significant. | ChEMBL. | 12182872 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 12182872 |
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
No external resources registered 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.