Detailed information for compound 59600
Basic information
Technical information
- TDR Targets ID: 59600
- Name: 5-(4-ethoxyanilino)-2-methyl-1,3-benzothiazol e-4,7-dione
- MW: 314.359 | Formula: C16H14N2O3S
-
H donors: 1
H acceptors: 3
LogP: 3.64
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOc1ccc(cc1)NC1=CC(=O)c2c(C1=O)nc(s2)C
- InChi: 1S/C16H14N2O3S/c1-3-21-11-6-4-10(5-7-11)18-12-8-13(19)16-14(15(12)20)17-9(2)22-16/h4-8,18H,3H2,1-2H3
- InChiKey: SHUIJWVREWGXKR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-[(4-ethoxyphenyl)amino]-2-methyl-1,3-benzothiazole-4,7-dione
- 2-methyl-5-(p-phenetidino)-1,3-benzothiazole-4,7-quinone
- 5-[(4-ethoxyphenyl)amino]-2-methyl-1,3-benzothiazole-4,7-quinone
- 5-[(4-Ethoxyphenyl)amino]-2-methylbenzothiazole-4,7-dione
- AIDS-097147
- AIDS097147
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 3 | 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 | mitogen-activated protein kinase 5 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 4 | 303 aa | 312 aa | 29.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | hexokinase, putative | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0053 | 0.0005 | 0.0005 |
| Leishmania major | hexokinase, putative | 0.2183 | 1 | 1 |
| Echinococcus granulosus | hexokinase | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0053 | 0.0005 | 0.0005 |
| Loa Loa (eye worm) | hypothetical protein | 0.0442 | 0.1833 | 0.1833 |
| Echinococcus granulosus | hexokinase type 2 | 0.2183 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CDK | 0.0053 | 0.0005 | 0.5 |
| Echinococcus granulosus | hexokinase | 0.2183 | 1 | 1 |
| Onchocerca volvulus | 0.2183 | 1 | 1 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0.0005 | 0.5 |
| Trypanosoma brucei | hexokinase | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0694 | 0.3014 | 0.3014 |
| Echinococcus multilocularis | hexokinase | 0.2183 | 1 | 1 |
| Plasmodium vivax | hexokinase, putative | 0.2183 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0.0005 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0452 | 0.188 | 0.1875 |
| Onchocerca volvulus | 0.1369 | 0.6183 | 0.527 | |
| Loa Loa (eye worm) | hexokinase type II | 0.2183 | 1 | 1 |
| Schistosoma mansoni | hexokinase | 0.2183 | 1 | 1 |
| Brugia malayi | hexokinase type II | 0.0694 | 0.3014 | 0.3011 |
| Loa Loa (eye worm) | hypothetical protein | 0.0694 | 0.3014 | 0.3014 |
| Loa Loa (eye worm) | hexokinase | 0.1369 | 0.6183 | 0.6183 |
| Echinococcus multilocularis | hexokinase | 0.2183 | 1 | 1 |
| Trypanosoma brucei | hexokinase | 0.2183 | 1 | 1 |
| Trypanosoma brucei | hexokinase, putative | 0.2183 | 1 | 1 |
| Trypanosoma cruzi | hexokinase, putative | 0.2183 | 1 | 1 |
| Echinococcus granulosus | hexokinase | 0.2183 | 1 | 1 |
| Onchocerca volvulus | Hexokinase homolog | 0.1369 | 0.6183 | 0.527 |
| Echinococcus multilocularis | hexokinase type 2 | 0.2183 | 1 | 1 |
| Onchocerca volvulus | 0.2183 | 1 | 1 | |
| Leishmania major | hexokinase, putative | 0.2183 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.1369 | 0.6183 | 0.6181 |
| Toxoplasma gondii | hexokinase | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1489 | 0.6744 | 0.6744 |
| Onchocerca volvulus | 0.2183 | 1 | 1 | |
| Loa Loa (eye worm) | CMGC/CDK/CDK5 protein kinase | 0.0053 | 0.0005 | 0.0005 |
| Brugia malayi | Hexokinase family protein | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.2183 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0053 | 0.0005 | 0.5 |
| Plasmodium falciparum | hexokinase | 0.2183 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0452 | 0.188 | 0.188 |
| Loa Loa (eye worm) | hexokinase | 0.0675 | 0.2927 | 0.2927 |
| Echinococcus multilocularis | hexokinase | 0.2183 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.0675 | 0.2927 | 0.2924 |
| Entamoeba histolytica | hexokinase 1 | 0.2183 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CDK | 0.0053 | 0.0005 | 0.5 |
| Entamoeba histolytica | hexokinase 2 | 0.2183 | 1 | 1 |
| Treponema pallidum | hexokinase (hxk) | 0.2183 | 1 | 0.5 |
| Loa Loa (eye worm) | hexokinase | 0.2183 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.29 nM | Inhibition of HL60 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 0.29 nM | Inhibition of HL60 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 1.53 nM | Inhibition of HepG2 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 1.53 nM | Inhibition of HepG2 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 1.76 nM | Inhibition of A549 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 1.76 nM | Inhibition of A549 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (functional) | = 2.09 nM | Inhibition of Col1 cancer cell proliferation | ChEMBL. | 10743948 |
| IC50 (binding) | = 20 nM | Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl) | ChEMBL. | 10743948 |
| IC50 (binding) | = 20 nM | Inhibition of Cyclin-dependent kinase 4 (CDK4/cyclin Dl) | ChEMBL. | 10743948 |
| IC50 (binding) | > 200 nM | Inhibition of Cyclin-dependent kinase 2 (CDK2/cyclin A) | ChEMBL. | 10743948 |
| IC50 (binding) | > 200 nM | Inhibition of Cyclin-dependent kinase 2 (CDK2/cyclin A) | ChEMBL. | 10743948 |
| IC50 (functional) | = 4.9 ug ml-1 | In vitro cytotoxicity against HepG2 cells (Hepatocarcinoma from ATCC) by MTT assay | ChEMBL. | 10915058 |
| IC50 (functional) | = 4.9 ug ml-1 | In vitro cytotoxicity against HepG2 cells (Hepatocarcinoma from ATCC) by MTT assay | ChEMBL. | 10915058 |
| MIC (functional) | = 1.6 ug ml-1 | Antifungal activity against Aspergillus niger KCTC 1231 | ChEMBL. | 10915058 |
| MIC (functional) | = 3.2 ug ml-1 | Antifungal activity against Candida albicans ATCC 10231 | ChEMBL. | 10915058 |
| MIC (functional) | = 3.2 ug ml-1 | Antifungal activity against Candida krusei ATCC 749 | ChEMBL. | 10915058 |
| MIC (functional) | = 3.2 ug ml-1 | Antifungal activity against Candida albicans ATCC 10231 | ChEMBL. | 10915058 |
| MIC (functional) | = 6.3 ug ml-1 | Antifungal activity against Candida tropicalis ATCC 28775 | ChEMBL. | 10915058 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 10743948 |
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: CHEMBL40362
- PubChem: 481748
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.