Detailed information for compound 157201
Basic information
Technical information
- Name: Unnamed compound
- MW: 740.801 | Formula: C39H44N6O9
-
H donors: 7
H acceptors: 8
LogP: 4
Rotable bonds: 6
Rule of 5 violations (Lipinski): 3 - SMILES: O=C1/C=C\c2ccccc2OC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)O)C)Cc1ccccc1
- InChi: 1S/C39H44N6O9/c1-23(2)19-29-37(51)43-30(20-25-9-5-4-6-10-25)36(50)40-22-34(48)41-24(3)35(49)42-31(21-26-13-16-28(46)17-14-26)38(52)45-33(47)18-15-27-11-7-8-12-32(27)54-39(53)44-29/h4-18,23-24,29-31,46H,19-22H2,1-3H3,(H,40,50)(H,41,48)(H,42,49)(H,43,51)(H,44,53)(H,45,47,52)/b18-15-/t24-,29+,30+,31-/m0/s1
- InChiKey: BICXAJCHQFISFH-SXFQWLQJSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | serotonin transporter | 0.2737 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2737 | 1 | 1 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.2737 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0465 | 0 | 0.5 |
| Plasmodium vivax | amine transporter, putative | 0.0465 | 0 | 0.5 |
| Chlamydia trachomatis | Ssodium-dependent amino acid transporter | 0.0465 | 0 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.2737 | 1 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.2737 | 1 | 1 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.2737 | 1 | 0.5 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0465 | 0 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.2737 | 1 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0465 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0465 | 0 | 0.5 |
| Onchocerca volvulus | 0.2737 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.2737 | 1 | 1 |
| Plasmodium falciparum | amino acid transporter, putative | 0.0465 | 0 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.2737 | 1 | 1 |
| Plasmodium falciparum | transporter, putative | 0.0465 | 0 | 0.5 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0465 | 0 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0465 | 0 | 0.5 |
| Echinococcus multilocularis | serotonin transporter | 0.2737 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2737 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| k obs (binding) | = 9.1 min-1 | Kinetic constant was determined for esterase-catalyzed hydrolysis of the phenol ester bond in porcine liver esterase | ChEMBL. | No reference |
| k_obs (binding) | = 9.1 min-1 | Kinetic constant was determined for esterase-catalyzed hydrolysis of the phenol ester bond in porcine liver esterase | ChEMBL. | No reference |
| T1/2 (ADMET) | = 761 min | Half-life time was determined for esterase-catalyzed hydrolysis of the phenol ester bond in porcine liver esterase | 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
- ChEMBL: CHEMBL94308
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.