Detailed information for compound 1871821
Basic information
Technical information
- TDR Targets ID: 1871821
- Name: 2-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hy drazinylidene]methyl]benzoic acid
- MW: 355.368 | Formula: C17H13N3O4S
-
H donors: 2
H acceptors: 4
LogP: 3.11
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CSc1nc2c(o1)cccc2)N/N=C/c1ccccc1C(=O)O
- InChi: 1S/C17H13N3O4S/c21-15(10-25-17-19-13-7-3-4-8-14(13)24-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)/b18-9+
- InChiKey: UMWJDVHPIOIAPB-GIJQJNRQSA-N
Network
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Synonyms
- 2-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
- 2-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazono]methyl]benzoic acid
- 2-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazono]methyl]benzoic acid
- 2-[(E)-[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]hydrazono]methyl]benzoic acid
- 2-[[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]hydrazono]methyl]benzoic acid
- 2-[(E)-[[2-(1,3-benzoxazol-2-ylthio)acetyl]hydrazono]methyl]benzoic acid
- 2-[[[2-(1,3-benzoxazol-2-ylthio)acetyl]hydrazono]methyl]benzoic acid
- 2-[(E)-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylhydrazinylidene]methyl]benzoic acid
- 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylhydrazinylidene]methyl]benzoic acid
- ST5064906
- 2-{[2-(Benzooxazol-2-ylsulfanyl)-acetyl]-hydrazonomethyl}-benzoic acid
- MLS000778002
- SMR000414396
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Plasmodium falciparum | ras-related protein Rab-5B | RAB9A, member RAS oncogene family | 201 aa | 165 aa | 30.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
| Echinococcus granulosus | dna polymerase kappa | 0.0023 | 1 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Schistosoma mansoni | terminal deoxycytidyl transferase | 0.0023 | 1 | 0.5 |
| Echinococcus multilocularis | dna polymerase kappa | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Echinococcus granulosus | terminal deoxycytidyl transferase rev1 | 0.0023 | 1 | 0.5 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0023 | 1 | 0.5 |
| Loa Loa (eye worm) | ImpB/MucB/SamB family protein | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0023 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase eta | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
| Schistosoma mansoni | DNA polymerase eta | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Echinococcus multilocularis | terminal deoxycytidyl transferase rev1 | 0.0023 | 1 | 0.5 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | unspecified product | 0.0023 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 1 | 0.5 |
| Schistosoma mansoni | rab geranylgeranyl transferase alpha subunit | 0.0023 | 1 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0023 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0023 | 1 | 0.5 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 1 | 0.5 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 13.1154 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 26.6795 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL3189651
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.