Detailed information for compound 18323
Basic information
Technical information
- Name: Unnamed compound
- MW: 255.269 | Formula: C15H13NO3
-
H donors: 3
H acceptors: 3
LogP: 2.47
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccccc1)/C=C/c1ccc(c(c1)O)O
- InChi: 1S/C15H13NO3/c17-13-8-6-11(10-14(13)18)7-9-15(19)16-12-4-2-1-3-5-12/h1-10,17-18H,(H,16,19)/b9-7+
- InChiKey: WWYUUQYLTXYLBK-VQHVLOKHSA-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 | matrix metallopeptidase 1 (interstitial collagenase) | Starlite/ChEMBL | References |
| Homo sapiens | matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) | Starlite/ChEMBL | References |
| Homo sapiens | matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | geranylgeranyl diphosphate synthase, putative | 0.1809 | 1 | 0.5 |
| Onchocerca volvulus | Matrilysin homolog | 0.0152 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) | 0.0497 | 0.2085 | 0.5 |
| Entamoeba histolytica | geranylgeranyl pyrophosphate synthetase, putative | 0.0497 | 0.2085 | 0.5 |
| Trypanosoma cruzi | polyprenyl synthase, putative | 0.0665 | 0.3099 | 0.1281 |
| Echinococcus multilocularis | prenyl (decaprenyl) diphosphate synthase | 0.0497 | 0.2085 | 0.1593 |
| Entamoeba histolytica | bifunctional short chain isoprenyl diphosphate synthase, putative | 0.0497 | 0.2085 | 0.5 |
| Loa Loa (eye worm) | polyprenyl synthetase | 0.0497 | 0.2085 | 0.2085 |
| Echinococcus multilocularis | decaprenyl diphosphate synthase subunit 1 | 0.0497 | 0.2085 | 0.1593 |
| Trypanosoma brucei | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Loa Loa (eye worm) | polyprenyl synthetase | 0.1809 | 1 | 1 |
| Plasmodium falciparum | geranylgeranyl pyrophosphate synthase, putative | 0.1809 | 1 | 1 |
| Trypanosoma cruzi | polyprenyl synthase, putative | 0.0665 | 0.3099 | 0.1281 |
| Brugia malayi | geranylgeranyl pyrophosphate synthetase | 0.0665 | 0.3099 | 0.3042 |
| Brugia malayi | Polyprenyl synthetase family protein | 0.0497 | 0.2085 | 0.2019 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Schistosoma mansoni | geranylgeranyl pyrophosphate synthase | 0.0665 | 0.3099 | 0.1281 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase, putative | 0.1809 | 1 | 1 |
| Echinococcus multilocularis | geranylgeranyl pyrophosphate synthase | 0.0665 | 0.3099 | 0.267 |
| Loa Loa (eye worm) | matrixin family protein | 0.0165 | 0.0083 | 0.0083 |
| Wolbachia endosymbiont of Brugia malayi | geranylgeranyl pyrophosphate synthase | 0.0497 | 0.2085 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | geranylgeranyl pyrophosphate synthase | 0.0497 | 0.2085 | 0.5 |
| Leishmania major | polyprenyl synthase, putative | 0.0665 | 0.3099 | 0.1281 |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.1809 | 1 | 0.5 |
| Echinococcus granulosus | geranylgeranyl pyrophosphate synthase | 0.0665 | 0.3099 | 0.267 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0152 | 0 | 0.5 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Toxoplasma gondii | polyprenyl synthetase superfamily protein | 0.1809 | 1 | 1 |
| Echinococcus granulosus | decaprenyl diphosphate synthase subunit 1 | 0.0497 | 0.2085 | 0.1593 |
| Schistosoma mansoni | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Treponema pallidum | octaprenyl-diphosphate synthase | 0.0665 | 0.3099 | 0.5 |
| Chlamydia trachomatis | geranylgeranyl pyrophosphate synthase | 0.0497 | 0.2085 | 0.5 |
| Mycobacterium tuberculosis | Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) | 0.1809 | 1 | 1 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Echinococcus multilocularis | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Echinococcus granulosus | prenyl decaprenyl diphosphate synthase | 0.0497 | 0.2085 | 0.1593 |
| Plasmodium vivax | geranylgeranyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Giardia lamblia | Farnesyl diphosphate synthase | 0.1809 | 1 | 0.5 |
| Loa Loa (eye worm) | geranylgeranyl pyrophosphate synthetase | 0.0665 | 0.3099 | 0.3099 |
| Echinococcus granulosus | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Entamoeba histolytica | geranylgeranyl pyrophosphate synthase, putative | 0.0497 | 0.2085 | 0.5 |
| Leishmania major | farnesyl pyrophosphate synthase | 0.1809 | 1 | 1 |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.1809 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Inhibition of PTP1B by colorimetric assay | ChEMBL. | 17596944 | |
| Activity (binding) | 0 | Inhibition of PTP1B by colorimetric assay | ChEMBL. | 17596944 |
| IC50 (binding) | = 7.14 nM | Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins | ChEMBL. | 23375794 |
| IC50 (binding) | = 8.05 nM | Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins | ChEMBL. | 23375794 |
| IC50 (binding) | = 3235.42 nM | Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins | ChEMBL. | 23375794 |
| IC50 (functional) | = 4.23 ug ml-1 | Inhibitory concentration against B16 murine melanoma cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 4.23 ug ml-1 | Inhibitory concentration against B16 murine melanoma cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 4.26 ug ml-1 | Inhibitory concentration against HCT 116 human colon cancer cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 4.26 ug ml-1 | Inhibitory concentration against HCT 116 human colon cancer cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 5 ug ml-1 | Inhibitory concentration required against A 431 human epidermoid carcinoma cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 5 ug ml-1 | Inhibitory concentration required against A 431 human epidermoid carcinoma cell line | ChEMBL. | 11354370 |
| IC50 (functional) | = 0.38 uM | Evaluated for the antioxidant property by measuring the inhibition of microsomal lipid peroxidation | ChEMBL. | 11206462 |
| MIC (functional) | = 50 ug ml-1 | Antifungal activity against Candida albicans ATCC 10231 after 48 hrs by MTT assay | ChEMBL. | 20181415 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 11354370 | |
| Homo sapiens | ChEMBL23 | 11354370 |
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: CHEMBL275362
Bibliographic References
4 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.