Detailed information for compound 1335181
Basic information
Technical information
- TDR Targets ID: 1335181
- Name: N-(4-methyl-1,3-thiazol-2-yl)-3-(4-morpholin- 4-ylsulfonylphenyl)propanamide
- MW: 395.496 | Formula: C17H21N3O4S2
-
H donors: 1
H acceptors: 4
LogP: 1.53
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1scc(n1)C)CCc1ccc(cc1)S(=O)(=O)N1CCOCC1
- InChi: 1S/C17H21N3O4S2/c1-13-12-25-17(18-13)19-16(21)7-4-14-2-5-15(6-3-14)26(22,23)20-8-10-24-11-9-20/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19,21)
- InChiKey: MOQVUZAEAQACQG-UHFFFAOYSA-N
Network
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Synonyms
- N-(4-methylthiazol-2-yl)-3-(4-morpholinosulfonylphenyl)propanamide
- N-(4-methyl-2-thiazolyl)-3-(4-morpholinosulfonylphenyl)propanamide
- N-(4-methylthiazol-2-yl)-3-(4-morpholinosulfonylphenyl)propionamide
- ZINC03388602
- T5315197
- MLS000567663
- SMR000154229
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0091 | 0.3976 | 0.5 | |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Brugia malayi | ShTK domain containing protein | 0.0091 | 0.3976 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.3976 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.7366 |
| Loa Loa (eye worm) | hypothetical protein | 0.0091 | 0.3976 | 1 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0091 | 0.3976 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Onchocerca volvulus | 0.0091 | 0.3976 | 0.5 | |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.2929 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0091 | 0.3976 | 1 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0196 | 1 | 0.5 |
| Loa Loa (eye worm) | tyrosinase 1 | 0.0091 | 0.3976 | 1 |
| Trichomonas vaginalis | hypothetical protein | 0.0196 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0196 | 1 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0196 | 1 | 1 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0196 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.2929 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.2929 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0091 | 0.3976 | 1 |
| Brugia malayi | Hypothetical tyrosinase-like protein F21C3.2 in chromosome I | 0.0091 | 0.3976 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.2929 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0196 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.7366 |
| Brugia malayi | Common central domain of tyrosinase family protein | 0.0091 | 0.3976 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.2929 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0196 | 1 | 1 |
| Schistosoma mansoni | tyrosinase precursor | 0.0091 | 0.3976 | 1 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0091 | 0.3976 | 1 |
| Onchocerca volvulus | 0.0091 | 0.3976 | 0.5 | |
| Onchocerca volvulus | 0.0091 | 0.3976 | 0.5 | |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.2929 | 0.2929 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0091 | 0.3976 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.2929 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | tyrosinase precursor | 0.0091 | 0.3976 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0196 | 1 | 1 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.2929 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1259 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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) | 32.6427 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | 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: CHEMBL1427840
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.