Detailed information for compound 442672
Basic information
Technical information
- Name: Unnamed compound
- MW: 459.58 | Formula: C28H33N3O3
-
H donors: 2
H acceptors: 3
LogP: 5.47
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1N(C)c2ccccc2c2c([C@@H]1NC(=O)C1(CCC1)C(=O)NCCC1CCCC1)cccc2
- InChi: 1S/C28H33N3O3/c1-31-23-14-7-6-12-21(23)20-11-4-5-13-22(20)24(25(31)32)30-27(34)28(16-8-17-28)26(33)29-18-15-19-9-2-3-10-19/h4-7,11-14,19,24H,2-3,8-10,15-18H2,1H3,(H,29,33)(H,30,34)/t24-/m0/s1
- InChiKey: XBYFUOTUGGJJPQ-DEOSSOPVSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nicastrin | References | |
| Homo sapiens | presenilin enhancer gamma secretase subunit | References | |
| Homo sapiens | presenilin 2 | References | |
| Homo sapiens | APH1A gamma secretase subunit | References | |
| Homo sapiens | APH1B gamma secretase subunit | Starlite/ChEMBL | References |
| Homo sapiens | presenilin 1 | 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 | oxalate:formate antiporter | presenilin enhancer gamma secretase subunit | 101 aa | 98 aa | 29.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | gamma secretase subunit aph 1 | 0.0592 | 0.6247 | 0.6277 |
| Echinococcus granulosus | presenilin enhancer 2 | 0.0233 | 0.195 | 0.1428 |
| Brugia malayi | hypothetical protein | 0.0121 | 0.0609 | 0.0674 |
| Echinococcus granulosus | presenilin | 0.0248 | 0.2133 | 0.1622 |
| Brugia malayi | gamma-secretase subunit pen-2 | 0.0233 | 0.195 | 0.2892 |
| Brugia malayi | hypothetical protein | 0.0121 | 0.0609 | 0.0674 |
| Toxoplasma gondii | hypothetical protein | 0.0087 | 0.0202 | 1 |
| Trypanosoma brucei | Aph-1 protein, putative | 0.0231 | 0.1922 | 0.9012 |
| Echinococcus multilocularis | presenilin | 0.0248 | 0.2133 | 0.1696 |
| Trypanosoma cruzi | presenilin-like aspartic peptidase, putative | 0.0248 | 0.2133 | 1 |
| Echinococcus multilocularis | presenilin enhancer 2 | 0.0233 | 0.195 | 0.1493 |
| Schistosoma mansoni | gamma-secretase subunit aph-1 | 0.0592 | 0.6247 | 0.6004 |
| Loa Loa (eye worm) | hypothetical protein | 0.0121 | 0.0609 | 0.0674 |
| Brugia malayi | gamma-secretase subunit aph-1 | 0.0592 | 0.6247 | 1 |
| Loa Loa (eye worm) | gamma-secretase subunit aph-1 | 0.0592 | 0.6247 | 1 |
| Entamoeba histolytica | presenilin 1 peptidase, putative | 0.0248 | 0.2133 | 0.5 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0871 | 0.9591 | 1 |
| Schistosoma mansoni | subfamily A22A unassigned peptidase (A22 family) | 0.0248 | 0.2133 | 0.1622 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0248 | 0.2133 | 1 |
| Trypanosoma brucei | presenilin-like aspartic peptidase, putative | 0.0248 | 0.2133 | 1 |
| Leishmania major | presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative | 0.0248 | 0.2133 | 1 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0248 | 0.2133 | 1 |
| Loa Loa (eye worm) | gamma-secretase subunit pen-2 | 0.0233 | 0.195 | 0.2892 |
| Brugia malayi | Presenilin family protein | 0.0248 | 0.2133 | 0.3194 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0248 | 0.2133 | 1 |
| Echinococcus granulosus | gamma secretase subunit aph 1 | 0.0592 | 0.6247 | 0.6004 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0905 | 1 | 1 |
| Trypanosoma cruzi | presenilin-like aspartic peptidase, putative | 0.0248 | 0.2133 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CL (ADMET) | = 0.3 L/hr.Kg | Clearance in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
| Cmax (ADMET) | = 365 nM | Cmax in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
| F (ADMET) | = 71 % | Oral bioavailability in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
| Fu (ADMET) | = 0.2 % | Fraction unbound ligand in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
| IC50 (binding) | = 21 nM | Inhibition of gamma secretase in APP-transfected CHO cells | ChEMBL. | 17502143 |
| IC50 (binding) | = 21 nM | Inhibition of gamma secretase in APP-transfected CHO cells | ChEMBL. | 17502143 |
| Ki (binding) | = 1.3 nM | Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes | ChEMBL. | 17502143 |
| Ki (binding) | = 1.3 nM | Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes | ChEMBL. | 17502143 |
| t1/2 (ADMET) | = 13.4 hr | Half life in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
| Vdss (ADMET) | = 2.9 L/Kg | Volume of distribution at steady state in beagle dog at 0.5 mg/kg, po | ChEMBL. | 17502143 |
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: CHEMBL450279
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.