Detailed information for compound 1818644
Basic information
Technical information
- Name: Unnamed compound
- MW: 274.702 | Formula: C14H11ClN2O2
-
H donors: 2
H acceptors: 2
LogP: 3.1
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)C(=O)N/N=C/c1ccccc1O
- InChi: 1S/C14H11ClN2O2/c15-12-6-3-5-10(8-12)14(19)17-16-9-11-4-1-2-7-13(11)18/h1-9,18H,(H,17,19)/b16-9+
- InChiKey: VGFRGRIZCNPEQC-CXUHLZMHSA-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 | lysine (K)-specific demethylase 1A | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0083 | 0.3365 | 0.8938 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0035 | 0.0617 | 0.1639 |
| Brugia malayi | SWIRM domain containing protein | 0.009 | 0.3765 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0617 | 0.1639 |
| Schistosoma mansoni | hypothetical protein | 0.0199 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.009 | 0.3765 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0051 | 0.1532 | 0.4069 |
| Schistosoma mansoni | Lysine-specific histone demethylase 1 | 0.0083 | 0.3365 | 0.2929 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0051 | 0.1532 | 0.4069 |
| Onchocerca volvulus | 0.009 | 0.3765 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0083 | 0.3365 | 0.8938 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.1532 | 0.4069 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0051 | 0.1532 | 0.4069 |
| Schistosoma mansoni | hypothetical protein | 0.0199 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0199 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 333 nM | BindingDB_Patents: Inhibitor Screening Assay. The primary assay for compound inhibitory activity was the LSD1 Inhibitor Screening Assay Kit (Cayman Chemical Company, Ann Arbor, Mich.; Cayman Chemical Item Number 700120). Briefly, test compounds were diluted to 20.times. the desired test concentration in 100% DMSO and 2.5 .mu.L of the diluted drug sample was added to a black 384-well plate. The LSD1 enzyme stock was diluted 17-fold with assay buffer and 40 .mu.M of the diluted LSD1 enzyme was added to the appropriate wells. The reaction mixture comprised horseradish peroxidase, dimethyl K4 peptide (corresponding to the first 21 amino acids of the N-terminal tail of histone H3), and 10-acetyl-3,7-dihydroxyphenoxazine was then added to wells. Generation of resorufin (generated by reacting with H.sub.2O.sub.2 produced in the reaction) was analyzed on an Envision microplate reader with an excitation wavelength of 530 nm and an emission wavelength of 595 nm. | ChEMBL. | No reference |
| IC50 (binding) | = 0.333 uM | Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis | ChEMBL. | 24237195 |
| IC50 (functional) | = 0.615 uM | Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay | ChEMBL. | 24237195 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 24237195 |
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: CHEMBL3104349
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.