Detailed information for compound 1422978
Basic information
Technical information
- TDR Targets ID: 1422978
- Name: ZINC08193008
- MW: 395.678 | Formula: C17H16BrClN2O2
-
H donors: 2
H acceptors: 2
LogP: 3.68
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(cc1)Br)CCCNC(=O)c1ccc(cc1)Cl
- InChi: 1S/C17H16BrClN2O2/c18-13-5-9-15(10-6-13)21-16(22)2-1-11-20-17(23)12-3-7-14(19)8-4-12/h3-10H,1-2,11H2,(H,20,23)(H,21,22)
- InChiKey: QPIRAJQGZIGGCW-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- T5588577
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Trypanosoma brucei | methionyl-tRNA synthetase, putative | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Echinococcus granulosus | methionyl tRNA synthetase cytoplasmic | 0.0025 | 0.0473 | 0.0473 |
| Giardia lamblia | Leucyl-tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Trypanosoma cruzi | methionyl-tRNA synthetase, putative | 0.0066 | 1 | 1 |
| Leishmania major | methionyl-tRNA synthetase, putative | 0.0066 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0473 | 0.0473 |
| Schistosoma mansoni | methionine-tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Loa Loa (eye worm) | tyrosyl-tRNA synthetase | 0.0041 | 0.4118 | 0.4118 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0473 | 0.0473 |
| Plasmodium vivax | methionine--tRNA ligase, putative | 0.0066 | 1 | 1 |
| Onchocerca volvulus | 0.0041 | 0.4118 | 0.5 | |
| Mycobacterium ulcerans | methionyl-tRNA synthetase | 0.0066 | 1 | 1 |
| Schistosoma mansoni | leucyl-tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Chlamydia trachomatis | leucine--tRNA ligase | 0.0025 | 0.0473 | 0.5 |
| Leishmania major | leucyl-tRNA synthetase, putative | 0.0025 | 0.0473 | 0.0473 |
| Giardia lamblia | Methionyl-tRNA synthetase | 0.0066 | 1 | 1 |
| Entamoeba histolytica | methionyl-tRNA synthetase, putative | 0.0025 | 0.0473 | 1 |
| Mycobacterium ulcerans | leucyl-tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Echinococcus multilocularis | methionyl tRNA synthetase, cytoplasmic | 0.0025 | 0.0473 | 0.0473 |
| Echinococcus multilocularis | leucyl tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Brugia malayi | protein ZK524.3 | 0.0025 | 0.0473 | 0.0473 |
| Chlamydia trachomatis | methionine--tRNA ligase | 0.0025 | 0.0473 | 0.5 |
| Plasmodium falciparum | methionine--tRNA ligase | 0.0066 | 1 | 1 |
| Brugia malayi | methionyl-tRNA synthetase | 0.0025 | 0.0473 | 0.0473 |
| Wolbachia endosymbiont of Brugia malayi | methionyl-tRNA synthetase | 0.0066 | 1 | 1 |
| Treponema pallidum | methionyl-tRNA synthetase | 0.0025 | 0.0473 | 0.5 |
| Treponema pallidum | leucyl-tRNA synthetase | 0.0025 | 0.0473 | 0.5 |
| Loa Loa (eye worm) | methionyl-tRNA synthetase | 0.0066 | 1 | 1 |
| Mycobacterium tuberculosis | Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) | 0.0066 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0025 | 0.0473 | 0.0473 |
| Echinococcus multilocularis | methionine tRNA synthetase | 0.0066 | 1 | 1 |
| Mycobacterium leprae | Probable methionyl-tRNA synthase MetS | 0.0066 | 1 | 0.5 |
| Trypanosoma brucei | methionyl-tRNA synthetase, putative | 0.0066 | 1 | 1 |
| Toxoplasma gondii | methionyl-tRNA synthetase | 0.0066 | 1 | 1 |
| Echinococcus granulosus | methionine tRNA synthetase | 0.0066 | 1 | 1 |
| Schistosoma mansoni | methionine-tRNA synthetase | 0.0066 | 1 | 1 |
| Trichomonas vaginalis | methionine-tRNA synthetase, putative | 0.0066 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 7.111 uM | PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 118.66 uM | PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 16.5113 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 32.6427 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 158.4893 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1560465
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.