Detailed information for compound 1385767
Basic information
Technical information
- TDR Targets ID: 1385767
- Name: 2-[[4-butyl-5-(1-dimethylaminopropyl)-1,2,4-t riazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluor omethyl)phenyl]acetamide
- MW: 477.974 | Formula: C20H27ClF3N5OS
-
H donors: 1
H acceptors: 3
LogP: 4.67
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCn1c(SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)nnc1C(N(C)C)CC
- InChi: 1S/C20H27ClF3N5OS/c1-5-7-10-29-18(16(6-2)28(3)4)26-27-19(29)31-12-17(30)25-15-11-13(20(22,23)24)8-9-14(15)21/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,25,30)
- InChiKey: YAMLUCXCQZKBTJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[[4-butyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]thio]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
- 2-[[4-butyl-5-(1-dimethylaminopropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanamide
- MLS000336180
- SMR000253734
- T5254980
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0363 | 0.476 | 0.5 |
| Echinococcus granulosus | carbonic anhydrase II | 0.0363 | 0.476 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0363 | 0.476 | 0.476 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.0363 | 0.476 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0233 | 0.084 | 0.5 |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase CanB | 0.0305 | 0.3021 | 1 |
| Mycobacterium ulcerans | carbonic anhydrase | 0.0538 | 1 | 1 |
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.0363 | 0.476 | 0.5 |
| Schistosoma mansoni | carbonic anhydrase | 0.0538 | 1 | 1 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.0363 | 0.476 | 1 |
| Leishmania major | carbonic anhydrase family protein, putative | 0.0538 | 1 | 1 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.0363 | 0.476 | 0.5 |
| Mycobacterium leprae | CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 0.0538 | 1 | 0.5 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.0363 | 0.476 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0233 | 0.084 | 0.5 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.0363 | 0.476 | 0.5 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0363 | 0.476 | 0.5 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0363 | 0.476 | 0.476 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.2589 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 8.2753 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) | 10.4179 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) | 12.5893 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.9953 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 Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 52.1194 uM | PubChem BioAssay. qHTS for Inhibitors of Cell Surface uPA Generation: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1532433
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.