Detailed information for compound 1958289
Basic information
Technical information
- Name: Unnamed compound
- MW: 498.595 | Formula: C25H30N4O5S
-
H donors: 3
H acceptors: 5
LogP: 2.79
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)[C@@H](N1CCCCC1)CNS(=O)(=O)c1ccc(cc1)OCc1cc(C)nc2c1cccc2
- InChi: 1S/C25H30N4O5S/c1-18-15-19(22-7-3-4-8-23(22)27-18)17-34-20-9-11-21(12-10-20)35(32,33)26-16-24(25(30)28-31)29-13-5-2-6-14-29/h3-4,7-12,15,24,26,31H,2,5-6,13-14,16-17H2,1H3,(H,28,30)/t24-/m0/s1
- InChiKey: XYPVMSYCSIAWKF-DEOSSOPVSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ADAM metallopeptidase domain 33 | Starlite/ChEMBL | No references |
| Homo sapiens | matrix metallopeptidase 3 (stromelysin 1, progelatinase) | Starlite/ChEMBL | No references |
| Homo sapiens | ADAM metallopeptidase domain 10 | Starlite/ChEMBL | No references |
| Homo sapiens | ADAM metallopeptidase domain 9 | Starlite/ChEMBL | No references |
| Homo sapiens | matrix metallopeptidase 1 (interstitial collagenase) | Starlite/ChEMBL | No references |
| Homo sapiens | matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) | 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 |
|---|---|---|---|---|---|
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | matrix metallopeptidase 3 (stromelysin 1, progelatinase) | 477 aa | 431 aa | 34.6 % |
| Brugia malayi | hypothetical protein | ADAM metallopeptidase domain 9 | 819 aa | 733 aa | 29.2 % |
| Brugia malayi | Matrixin family protein | matrix metallopeptidase 1 (interstitial collagenase) | 403 aa | 401 aa | 27.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0268 | 1 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0178 | 0.5366 | 0.8399 |
| Mycobacterium ulcerans | hydrolase | 0.009 | 0.0801 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0112 | 0.1968 | 0.308 |
| Brugia malayi | Reprolysin | 0.0126 | 0.2661 | 0.4025 |
| Brugia malayi | Matrix metalloprotease, N-terminal domain containing protein | 0.009 | 0.0801 | 0.0607 |
| Schistosoma mansoni | subfamily M12B unassigned peptidase (M12 family) | 0.0198 | 0.639 | 1 |
| Echinococcus multilocularis | adam | 0.0189 | 0.5911 | 0.4909 |
| Mycobacterium leprae | PROBABLE HYDROLASE | 0.009 | 0.0801 | 0.5 |
| Echinococcus granulosus | subfamily M12B unassigned peptidase | 0.0198 | 0.639 | 0.5505 |
| Echinococcus multilocularis | disintegrin and metalloproteinase | 0.0146 | 0.3729 | 0.2193 |
| Schistosoma mansoni | dihydroceramide desaturase | 0.0146 | 0.3729 | 0.4489 |
| Loa Loa (eye worm) | hypothetical protein | 0.009 | 0.0801 | 0.1254 |
| Brugia malayi | Matrixin family protein | 0.0178 | 0.5366 | 0.8999 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0163 | 0.4606 | 1 |
| Brugia malayi | Hemopexin family protein | 0.0104 | 0.1562 | 0.2005 |
| Onchocerca volvulus | Matrilysin homolog | 0.0163 | 0.4606 | 1 |
| Echinococcus granulosus | adam | 0.0189 | 0.5911 | 0.4909 |
| Schistosoma mansoni | adam (A disintegrin and metalloprotease | 0.0189 | 0.5911 | 0.9008 |
| Mycobacterium tuberculosis | Probable peptidoglycan hydrolase | 0.009 | 0.0801 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0163 | 0.4606 | 0.7208 |
| Loa Loa (eye worm) | hypothetical protein | 0.0083 | 0.0471 | 0.0737 |
| Brugia malayi | Disintegrin family protein | 0.0146 | 0.3729 | 0.5989 |
| Echinococcus granulosus | disintegrin and metalloproteinase | 0.0146 | 0.3729 | 0.2193 |
| Echinococcus multilocularis | subfamily M12B unassigned peptidase | 0.0198 | 0.639 | 0.5505 |
| Loa Loa (eye worm) | reprolysin | 0.0198 | 0.639 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0135 | 0.3137 | 0.491 |
| Schistosoma mansoni | subfamily M12B unassigned peptidase (M12 family) | 0.0198 | 0.639 | 1 |
| Brugia malayi | hypothetical protein | 0.0189 | 0.5911 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0083 | 0.0471 | 0.0737 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 26 nM | BindingDB_Patents: Enzymatic Assay. The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676). | ChEMBL. | No reference |
| IC50 (binding) | = 112 nM | BindingDB_Patents: Enzymatic Assay. The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676). | ChEMBL. | No reference |
| IC50 (binding) | = 1983 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 3000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 4500 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 10000 nM | BindingDB_Patents: Enzymatic Assay. The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R and D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676). | ChEMBL. | No reference |
| IC50 (binding) | > 10000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 10000 nM | BindingDB_Patents | BINDINGDB. | No reference |
| IC50 (binding) | > 10000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 10000 nM | Enzymatic Assay | BINDINGDB. | 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: CHEMBL3643914
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.