Detailed information for compound 1516588
Basic information
Technical information
- TDR Targets ID: 1516588
- Name: 6-fluoro-2-(4-methoxyphenyl)-1,2-benzothiazol -3-one
- MW: 275.298 | Formula: C14H10FNO2S
-
H donors: 0
H acceptors: 1
LogP: 3.09
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)n1sc2c(c1=O)ccc(c2)F
- InChi: 1S/C14H10FNO2S/c1-18-11-5-3-10(4-6-11)16-14(17)12-7-2-9(15)8-13(12)19-16/h2-8H,1H3
- InChiKey: KXNYFAVLOBTYIB-UHFFFAOYSA-N
Network
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Synonyms
- A3738/0158380
- ZINC01443667
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mannose phosphate isomerase | Starlite/ChEMBL | References |
| Homo sapiens | phosphomannomutase 2 | Starlite/ChEMBL | References |
| Homo sapiens | macrophage migration inhibitory factor (glycosylation-inhibiting factor) | Starlite/ChEMBL | References |
| Homo sapiens | phosphatase, orphan 1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | Putative Phosphatase/Protein of unknown function DUF89, putative | phosphatase, orphan 1 | 292 aa | 281 aa | 28.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | phosphomannose isomerase, putative | 0.0117 | 0.3718 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C2, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma brucei | hypothetical protein | 0.0109 | 0.3129 | 0.8416 |
| Echinococcus multilocularis | mannose 6 phosphate isomerase | 0.0117 | 0.3718 | 0.5 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Loa Loa (eye worm) | mannose-6-phosphate isomerase | 0.0117 | 0.3718 | 0.2561 |
| Leishmania major | calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0109 | 0.3129 | 0.3129 |
| Leishmania major | phosphomannose isomerase | 0.0117 | 0.3718 | 0.3718 |
| Leishmania major | calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0109 | 0.3129 | 0.3129 |
| Trypanosoma brucei | calpain, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma cruzi | cysteine peptidase, Clan CA, family C2, putative | 0.0109 | 0.3129 | 0.8416 |
| Schistosoma mansoni | mannose-6-phosphate isomerase | 0.0117 | 0.3718 | 0.5 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma cruzi | phosphomannose isomerase, putative | 0.0117 | 0.3718 | 1 |
| Loa Loa (eye worm) | mannose-6-phosphate isomerase | 0.0117 | 0.3718 | 0.2561 |
| Trypanosoma brucei | variant surface glycoprotein (VSG), putative | 0.0109 | 0.3129 | 0.8416 |
| Echinococcus granulosus | mannose 6 phosphate isomerase | 0.0117 | 0.3718 | 0.5 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma brucei | phosphomannose isomerase | 0.0117 | 0.3718 | 1 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Leishmania major | calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative | 0.0109 | 0.3129 | 0.3129 |
| Mycobacterium ulcerans | mannose-6-phosphate isomerase ManA | 0.0117 | 0.3718 | 0.5 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma cruzi | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma cruzi | calpain cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma brucei | calpain-like cysteine peptidase, putative | 0.0109 | 0.3129 | 0.8416 |
| Trypanosoma brucei | calpain-like protein, putative | 0.0109 | 0.3129 | 0.8416 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1 uM | Inhibition of phosphomannose isomerase (unknown origin) | ChEMBL. | 25124115 |
| IC50 (binding) | = 3.1 uM | Inhibition of human purified phosphomannose isomerase | ChEMBL. | 21539312 |
| IC50 (binding) | = 5.42 uM | PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574] | ChEMBL. | No reference |
| IC50 (binding) | = 6.2 uM | Inhibition of human recombinant MIF tautomerase activity using 4-hydroxyphenylpyruvate as substrate | ChEMBL. | 21719283 |
| IC50 (binding) | = 6.7 uM | Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins | ChEMBL. | 25124115 |
| IC50 (binding) | > 10 uM | Inhibition of PMM2 (unknown origin) | ChEMBL. | 25124115 |
| IC50 (binding) | = 12.9 uM | Inhibition of human purified PMM2 | ChEMBL. | 21539312 |
| IC50 (binding) | = 33.8 uM | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620] | ChEMBL. | No reference |
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: CHEMBL1706034
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.