Detailed information for compound 1437406
Basic information
Technical information
- TDR Targets ID: 1437406
- Name: methyl (Z,5R,6S,7Z)-7-[(2R)-2-[(3aS,5R,6R,6aS )-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydro furo[4,5-d][1,3]dioxol-5-yl]-2-hydroxyethoxy] imino-6-methoxy-5-methylhept-3-enoate
- MW: 417.451 | Formula: C19H31NO9
-
H donors: 2
H acceptors: 3
LogP: 0.75
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)C/C=C\[C@H]([C@@H](/C=N\OC[C@H]([C@H]1O[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C)O)OC)C
- InChi: 1S/C19H31NO9/c1-11(7-6-8-14(22)25-5)13(24-4)9-20-26-10-12(21)16-15(23)17-18(27-16)29-19(2,3)28-17/h6-7,9,11-13,15-18,21,23H,8,10H2,1-5H3/b7-6-,20-9-/t11-,12-,13-,15-,16-,17+,18+/m1/s1
- InChiKey: JOOFLNOPMODRHL-PCZNLFPRSA-N
Network
Hover on a compound node to display the structore
Synonyms
- methyl (Z,5R,6S,7Z)-7-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxol-5-yl]-2-hydroxy-ethoxy]imino-6-methoxy-5-methyl-hept-3-enoate
- (Z,5R,6S,7Z)-7-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]imino-6-methoxy-5-methylhept-3-enoic acid methyl ester
- (Z,5R,6S,7Z)-7-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[4,5-d][1,3]dioxol-5-yl]-2-hydroxy-ethoxy]imino-6-methoxy-5-methyl-hept-3-enoic acid methyl ester
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 5.011872336 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (ADMET) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | 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: CHEMBL1600586
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.