Detailed information for compound 1024218
Basic information
Technical information
- Name: Unnamed compound
- MW: 351.138 | Formula: C16H8Cl2O5
-
H donors: 0
H acceptors: 3
LogP: 3.09
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)C(=O)c1coc2c1C(=O)C(=O)C(=C2Cl)Cl
- InChi: 1S/C16H8Cl2O5/c1-22-8-4-2-7(3-5-8)13(19)9-6-23-16-10(9)14(20)15(21)11(17)12(16)18/h2-6H,1H3
- InChiKey: BKVXGJCTWAKQFA-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
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | peptide deformylase (mitochondrial) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Leishmania major | polypeptide deformylase-like protein, putative | peptide deformylase (mitochondrial) | 243 aa | 207 aa | 27.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | Peptide deformylase 2, putative | 0.0106 | 0.0933 | 0.5 |
| Trypanosoma brucei | Peptide deformylase 2 | 0.0106 | 0.0933 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | peptide deformylase | 0.0279 | 0.2739 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0032 | 0.0157 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0032 | 0.0157 | 1 |
| Brugia malayi | intermediate filament protein | 0.0032 | 0.0157 | 1 |
| Treponema pallidum | polypeptide deformylase (def) | 0.0279 | 0.2739 | 0.5 |
| Trypanosoma cruzi | polypeptide deformylase-like protein, putative | 0.0106 | 0.0933 | 0.5 |
| Plasmodium vivax | peptide deformylase, putative | 0.0279 | 0.2739 | 0.5 |
| Onchocerca volvulus | 0.0032 | 0.0157 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0157 | 1 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0032 | 0.0157 | 1 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0827 | 0.8483 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0151 | 0.9606 |
| Echinococcus granulosus | microtubule associated protein 2 | 0.0827 | 0.8483 | 1 |
| Mycobacterium tuberculosis | Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) | 0.0279 | 0.2739 | 0.5 |
| Plasmodium falciparum | peptide deformylase | 0.0279 | 0.2739 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0279 | 0.2739 | 0.5 |
| Chlamydia trachomatis | peptide deformylase | 0.0279 | 0.2739 | 0.5 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0827 | 0.8483 | 0.8459 |
| Onchocerca volvulus | 0.0032 | 0.0157 | 0.5 | |
| Trypanosoma cruzi | polypeptide deformylase-like protein, putative | 0.0106 | 0.0933 | 0.5 |
| Trypanosoma cruzi | Peptide deformylase 2, putative | 0.0106 | 0.0933 | 0.5 |
| Mycobacterium leprae | PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) | 0.0279 | 0.2739 | 0.5 |
| Trypanosoma brucei | Polypeptide deformylase 1 | 0.0106 | 0.0933 | 0.5 |
| Mycobacterium ulcerans | peptide deformylase | 0.0279 | 0.2739 | 0.5 |
| Leishmania major | polypeptide deformylase-like protein, putative | 0.0106 | 0.0933 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 4.1 uM | Cytotoxicity against human MOLT3 cells | ChEMBL. | 21719286 |
| IC50 (functional) | = 6.1 uM | Cytotoxicity against human Jurkat cells | ChEMBL. | 21719286 |
| IC50 (functional) | = 10 uM | Cytotoxicity against human HL60 cells | ChEMBL. | 21719286 |
| IC50 (binding) | = 15 uM | Inhibition of human peptide deformylase after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| IC50 (ADMET) | = 30 uM | Cytotoxicity against human HEK293 cells | ChEMBL. | 21719286 |
| IC50 (functional) | = 43 uM | Cytotoxicity against human vincristine-resistant HL60 cells | ChEMBL. | 21719286 |
| IC50 (functional) | = 66 uM | Cytotoxicity against human Y79 cells | ChEMBL. | 21719286 |
| IC50 (binding) | > 100 uM | Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| Inhibition (binding) | = 0 % | Inhibition of human recombinant MMP1 at 100 uM after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| Inhibition (binding) | = 1 % | Inhibition of Escherichia coli peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| Inhibition (binding) | = 50 % | Inhibition of porcine kidney microsomal aminopeptidase N at 100 uM after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| Inhibition (binding) | = 88 % | Inhibition of human peptide deformylase at 100 uM after 1 hr by fluorescence polarization based competition assay | ChEMBL. | 21719286 |
| MIC (functional) | > 64 ug ml-1 | Antibacterial activity against Escherichia coli ATCC 25922 | ChEMBL. | 21719286 |
| MIC (functional) | > 64 ug ml-1 | Antifungal activity against Candida albicans ATCC 90028 | ChEMBL. | 21719286 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 21719286 |
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: CHEMBL1807950
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.