Detailed information for compound 371129
Basic information
Technical information
- TDR Targets ID: 371129
- Name: 1-(4-chlorophenyl)-3-[4-[(5-ethyl-1,3,4-thiad iazol-2-yl)sulfamoyl]phenyl]urea
- MW: 437.924 | Formula: C17H16ClN5O3S2
-
H donors: 3
H acceptors: 5
LogP: 3.25
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cl
- InChi: 1S/C17H16ClN5O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)14-9-7-13(8-10-14)20-16(24)19-12-5-3-11(18)4-6-12/h3-10H,2H2,1H3,(H,22,23)(H2,19,20,24)
- InChiKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Network
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Synonyms
- 3-(4-chlorophenyl)-1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
- AN-329/40252290
- 4-[3-(4-Chloro-phenyl)-ureido]-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzenesulfonamide
- MLS001205422
- SMR000515905
- ZINC00671822
- ARONIS020373
- BAS 01046910
- ST040452
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma brucei gambiense | ATP-dependent phosphofructokinase,6-phospho-1-fructokinase | No references | |
| Bacillus anthracis | Anthrax lethal factor | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin B | Starlite/ChEMBL | References |
| Trypanosoma brucei | ATP-dependent 6-phosphofructokinase, glycosomal | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | cathepsin B | 339 aa | 368 aa | 26.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0131 | 0.6888 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0 | 0.5 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Mycobacterium leprae | PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) | 0.0131 | 0.6888 | 0.5 |
| Trypanosoma brucei | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0131 | 0.6888 | 1 |
| Toxoplasma gondii | cathepsin B | 0.0055 | 0 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0131 | 0.6888 | 1 |
| Leishmania major | ATP-dependent phosphofructokinase | 0.0131 | 0.6888 | 1 |
| Treponema pallidum | diphosphate--fructose-6-phosphate 1-phosphotransferase | 0.0131 | 0.6888 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0131 | 0.6888 | 1 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0131 | 0.6888 | 0.6888 |
| Mycobacterium tuberculosis | Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) | 0.0131 | 0.6888 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 1 | 1 |
| Trypanosoma cruzi | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0131 | 0.6888 | 0.6888 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0131 | 0.6888 | 0.6888 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0131 | 0.6888 | 0.5 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0131 | 0.6888 | 0.6888 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0131 | 0.6888 | 0.6888 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0131 | 0.6888 | 1 |
| Loa Loa (eye worm) | phosphofructokinase | 0.0131 | 0.6888 | 0.6888 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0131 | 0.6888 | 0.5 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0 | 0.5 |
| Mycobacterium ulcerans | 6-phosphofructokinase | 0.0131 | 0.6888 | 0.5 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0131 | 0.6888 | 0.5 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0 | 0.5 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Inhibition of porcine aminopeptidase M at 115 uM | ChEMBL. | 16913712 | |
| Activity (binding) | Inhibition of human chymotrypsin at 115 uM | ChEMBL. | 16913712 | |
| Activity (binding) | Inhibition of human MMP9 at 115 uM | ChEMBL. | 16913712 | |
| Activity (binding) | 0 | Inhibition of human MMP9 at 115 uM | ChEMBL. | 16913712 |
| Activity (binding) | 0 | Inhibition of human chymotrypsin at 115 uM | ChEMBL. | 16913712 |
| Activity (binding) | 0 | Inhibition of porcine aminopeptidase M at 115 uM | ChEMBL. | 16913712 |
| IC50 (binding) | = 3.9 uM | Inhibition of Anthrax lethal factor activity by microplate assay | ChEMBL. | 16913712 |
| IC50 (binding) | = 3.9 uM | Inhibition of Anthrax lethal factor activity by microplate assay | ChEMBL. | 16913712 |
| IC50 (binding) | = 4.8 uM | Inhibition of Anthrax lethal factor activity by HPLC assay | ChEMBL. | 16913712 |
| IC50 (binding) | = 4.8 uM | Inhibition of Anthrax lethal factor activity by HPLC assay | ChEMBL. | 16913712 |
| IC50 (binding) | = 5.2 uM | Inhibition of human cathepsin B | ChEMBL. | 16913712 |
| IC50 (binding) | = 5.2 uM | Inhibition of human cathepsin B | ChEMBL. | 16913712 |
| IC50 (binding) | = 28.1 uM | Inhibition of human plasma kallikrein | ChEMBL. | 16913712 |
| IC50 (binding) | = 28.1 uM | Inhibition of human plasma kallikrein | ChEMBL. | 16913712 |
| IC50 (binding) | = 78.3 uM | Inhibition of human neutrohil elastase | ChEMBL. | 16913712 |
| IC50 (binding) | = 78.3 uM | Inhibition of human neutrohil elastase | ChEMBL. | 16913712 |
| Ki (binding) | = 0.9 uM | Binding affinity to Anthrax lethal factor | ChEMBL. | 16913712 |
| Ki (binding) | = 0.9 uM | Binding affinity to Anthrax lethal factor | ChEMBL. | 16913712 |
| Ki (binding) | = 11.5 uM | Binding affinity to Anthrax lethal factor-substrate complex | ChEMBL. | 16913712 |
| Ki (binding) | = 11.5 uM | Binding affinity to Anthrax lethal factor-substrate complex | ChEMBL. | 16913712 |
| Potency (functional) | 11.9955 uM | PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] | ChEMBL. | No reference |
| Potency (functional) | 11.9955 uM | PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 30.1313 uM | PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL212852
- PubChem: 1011274
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.