Detailed information for compound 1487231
Basic information
Technical information
- TDR Targets ID: 1487231
- Name: ethyl 4-(3-oxo-1,2-benzothiazol-2-yl)benzoate
- MW: 299.344 | Formula: C16H13NO3S
-
H donors: 0
H acceptors: 2
LogP: 3.23
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1ccc(cc1)n1sc2c(c1=O)cccc2
- InChi: 1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
- InChiKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Network
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Synonyms
- 4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid ethyl ester
- 4-(3-keto-1,2-benzothiazol-2-yl)benzoic acid ethyl ester
- T0517-1376
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphatase, orphan 1 | Starlite/ChEMBL | References |
| Homo sapiens | mannose phosphate isomerase | Starlite/ChEMBL | References |
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | E1A binding protein p300 | Starlite/ChEMBL | No references |
| Homo sapiens | K(lysine) acetyltransferase 2B | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0352 | 1 | 1 |
| Loa Loa (eye worm) | mannose-6-phosphate isomerase | 0.0117 | 0.2133 | 0.2034 |
| Trypanosoma cruzi | phosphomannose isomerase, putative | 0.0117 | 0.2133 | 1 |
| Leishmania major | phosphomannose isomerase | 0.0117 | 0.2133 | 1 |
| Mycobacterium leprae | probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO | 0.0064 | 0.0332 | 0.5 |
| Loa Loa (eye worm) | CBP-B | 0.0094 | 0.1334 | 0.1225 |
| Loa Loa (eye worm) | acetyltransferase | 0.0352 | 1 | 1 |
| Brugia malayi | TAZ zinc finger family protein | 0.0131 | 0.2587 | 0.0577 |
| Entamoeba histolytica | acetyltransferase, GNAT family | 0.0094 | 0.136 | 0.6378 |
| Schistosoma mansoni | CREB-binding protein 2 | 0.0131 | 0.2587 | 0.0577 |
| Echinococcus granulosus | mannose 6 phosphate isomerase | 0.0117 | 0.2133 | 0.1302 |
| Plasmodium vivax | mannose-6-phosphate isomerase, putative | 0.0117 | 0.2133 | 1 |
| Giardia lamblia | Histone acetyltransferase GCN5 | 0.0094 | 0.136 | 0.5 |
| Loa Loa (eye worm) | mannose-6-phosphate isomerase | 0.0117 | 0.2133 | 0.2034 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.0105 | 0.172 | 0.082 |
| Echinococcus multilocularis | mannose 6 phosphate isomerase | 0.0117 | 0.2133 | 0.0959 |
| Trichomonas vaginalis | mannose-6-phosphate isomerase, putative | 0.0117 | 0.2133 | 1 |
| Entamoeba histolytica | phosphomannose isomerase, putative | 0.0117 | 0.2133 | 1 |
| Mycobacterium ulcerans | mannose-6-phosphate isomerase ManA | 0.0117 | 0.2133 | 0.5 |
| Mycobacterium tuberculosis | Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho | 0.0064 | 0.0332 | 0.5 |
| Plasmodium falciparum | mannose-6-phosphate isomerase, putative | 0.0117 | 0.2133 | 1 |
| Trypanosoma cruzi | phosphomannose isomerase, putative | 0.0117 | 0.2133 | 1 |
| Trypanosoma brucei | phosphomannose isomerase | 0.0117 | 0.2133 | 1 |
| Schistosoma mansoni | CREB-binding protein 1 (SmCBP1) | 0.0131 | 0.2587 | 0.0577 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.034 | 0.9599 | 1 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0352 | 1 | 1 |
| Toxoplasma gondii | phosphomannose isomerase type I protein | 0.0117 | 0.2133 | 1 |
| Echinococcus granulosus | CREB binding protein | 0.0131 | 0.2587 | 0.1831 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.2 uM | Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins | ChEMBL. | 25124115 |
| IC50 (binding) | = 1.24 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) | = 6.95 uM | Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | ChEMBL. | No reference |
| IC50 (binding) | = 7.2 uM | Inhibition of human purified phosphomannose isomerase | ChEMBL. | 21539312 |
| IC50 (binding) | = 8.53 uM | Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | ChEMBL. | No reference |
| IC50 (binding) | = 12.9 uM | Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | ChEMBL. | No reference |
| IC50 (binding) | > 20 uM | Inhibition of human purified PMM2 | ChEMBL. | 21539312 |
| IC50 (binding) | = 23 uM | Inhibition of phosphomannose isomerase (unknown origin) | ChEMBL. | 25124115 |
| IC50 (binding) | = 23.6 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 |
| IC50 (binding) | > 50 uM | Inhibition of PMM2 (unknown origin) | ChEMBL. | 25124115 |
| IC50 (binding) | > 100 uM | PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574] | ChEMBL. | No reference |
| IC50 (binding) | > 100 uM | PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518] | ChEMBL. | No reference |
| Inhibition (binding) | = 93 % | Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate at 50 uM preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | ChEMBL. | No reference |
| Inhibition (binding) | = 95 % | Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate at 50 uM preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | ChEMBL. | No reference |
| Inhibition (binding) | = 95 % | Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate at 50 uM preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay | 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: CHEMBL1720939
Bibliographic References
2 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.