Detailed information for compound 156797
Basic information
Technical information
- Name: Unnamed compound
- MW: 608.622 | Formula: C31H37N4O7P
-
H donors: 5
H acceptors: 7
LogP: 0.54
Rotable bonds: 15
Rule of 5 violations (Lipinski): 2 - SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](N[C@@H](P(=O)(O)O)CCn1c(=O)c2cccc3c2c(c1=O)ccc3)CC(C)C)Cc1ccccc1
- InChi: 1S/C31H37N4O7P/c1-19(2)17-24(29(37)34-25(28(36)32-3)18-20-9-5-4-6-10-20)33-26(43(40,41)42)15-16-35-30(38)22-13-7-11-21-12-8-14-23(27(21)22)31(35)39/h4-14,19,24-26,33H,15-18H2,1-3H3,(H,32,36)(H,34,37)(H2,40,41,42)/t24-,25-,26-/m0/s1
- InChiKey: KUVXVNIOOYCQJJ-GSDHBNRESA-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 | 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | DR-78 | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | nuclear hormone receptor | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.016 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0075 | 0.1673 | 0.1216 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.016 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.016 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0084 | 0.2564 | 0.2157 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.2564 | 0.2564 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0084 | 0.2564 | 0.2157 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.2564 | 0.2564 |
| Brugia malayi | nuclear receptor NHR-88 | 0.016 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.016 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.016 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.016 | 1 | 1 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0096 | 0.3684 | 0.2416 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0096 | 0.3684 | 0.2416 |
| Loa Loa (eye worm) | matrixin family protein | 0.0064 | 0.052 | 0.052 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Onchocerca volvulus | 0.016 | 1 | 1 | |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0075 | 0.1673 | 0.1673 |
| Schistosoma mansoni | nuclear hormone receptor | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.2564 | 0.2564 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.016 | 1 | 1 |
| Onchocerca volvulus | 0.0075 | 0.1673 | 0.1673 | |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.016 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0075 | 0.1673 | 0.1216 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.016 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.016 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | nuclear hormone receptor | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.016 | 1 | 1 |
| Onchocerca volvulus | 0.0075 | 0.1673 | 0.1673 | |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.016 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.016 | 1 | 1 |
| Brugia malayi | ecdysone receptor | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.2564 | 0.2564 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.016 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.016 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0084 | 0.2564 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | tailless protein | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.016 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.016 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.016 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0084 | 0.2564 | 0.1071 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.016 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.016 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.016 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.016 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.016 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.016 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.016 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.016 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0075 | 0.1673 | 0.1216 |
| Brugia malayi | nuclear receptor RXR | 0.0084 | 0.2564 | 0.2157 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0084 | 0.2564 | 0.2564 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | hypothetical protein | 0.0084 | 0.2564 | 0.2157 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.016 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.016 | 1 | 1 |
| Brugia malayi | conserved hypotetical protein | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.016 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0075 | 0.1673 | 0.1216 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0084 | 0.2564 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0075 | 0.1673 | 0.1216 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0075 | 0.1673 | 0.1673 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.016 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.016 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.016 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0075 | 0.1673 | 0.1673 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0075 | 0.1673 | 0.1673 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.016 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0075 | 0.1673 | 0.1216 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0084 | 0.2564 | 0.2157 |
| Brugia malayi | steroid hormone receptor | 0.016 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0075 | 0.1673 | 0.1216 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.016 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0084 | 0.2564 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.016 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.016 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.016 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.016 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.016 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.2564 | 0.2564 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.016 | 1 | 1 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0075 | 0.1673 | 0.1216 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0075 | 0.1673 | 0.1216 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.15 uM | Inhibition of human fibroblast collagenase | ChEMBL. | No reference |
| IC50 (binding) | = 0.15 uM | Inhibition of human fibroblast collagenase | 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
No external resources registered for this compound
Bibliographic References
No literature references available for this target.
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