Detailed information for compound 55407
Basic information
Technical information
- TDR Targets ID: 55407
- Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-meth oxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)pent a-2,4-dienamide
- MW: 450.401 | Formula: C23H29Cl2N3O2
-
H donors: 3
H acceptors: 1
LogP: 5.23
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CO/C(=C\C=C\c1[nH]c2c(c1)cc(c(c2)Cl)Cl)/C(=O)NC1CC(C)(C)NC(C1)(C)C
- InChi: 1S/C23H29Cl2N3O2/c1-22(2)12-16(13-23(3,4)28-22)27-21(29)20(30-5)8-6-7-15-9-14-10-17(24)18(25)11-19(14)26-15/h6-11,16,26,28H,12-13H2,1-5H3,(H,27,29)/b7-6+,20-8-
- InChiKey: HEUAKNQPRZZHJT-ORIKXAIESA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidyl)penta-2,4-dienamide
- (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)penta-2,4-dienamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Gallus gallus | Vacuolar H(+)-transporting ATPase 116 kDa subunit, a1 isoform | Starlite/ChEMBL | References |
| Homo sapiens | ATPase, H+ transporting, lysosomal 56/58kDa, V1 subunit B1 | Starlite/ChEMBL | References |
| Gallus gallus | Adenosinetriphosphatase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | vacuolar ATP synthase catalytic subunit A, osteoclast isoform | 0.0029 | 0.1031 | 0.1031 |
| Onchocerca volvulus | ATP synthase subunit alpha, mitochondrial homolog | 0.0056 | 0.4835 | 1 |
| Brugia malayi | ATP synthase alpha chain, mitochondrial precursor, putative | 0.0056 | 0.4835 | 0.4835 |
| Loa Loa (eye worm) | vacuolar H ATPase family member | 0.0029 | 0.1031 | 0.1031 |
| Mycobacterium leprae | PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA | 0.0056 | 0.4835 | 0.5 |
| Toxoplasma gondii | vacuolar ATP synthase subunit b, putative | 0.0094 | 1 | 1 |
| Echinococcus multilocularis | ATP synthase subunit beta, mitochondrial | 0.0029 | 0.1031 | 0.1031 |
| Brugia malayi | ATP synthase beta chain, mitochondrial precursor, putative | 0.0029 | 0.1031 | 0.1031 |
| Trypanosoma brucei | ATP synthase F1, alpha subunit | 0.004 | 0.2558 | 0.1702 |
| Trichomonas vaginalis | ATP synthase alpha subunit mitochondrial, putative | 0.0094 | 1 | 1 |
| Echinococcus granulosus | ATP synthase subunit alpha mitochondrial | 0.0056 | 0.4835 | 0.4835 |
| Echinococcus granulosus | ATP synthase subunit beta mitochondrial | 0.0029 | 0.1031 | 0.1031 |
| Echinococcus multilocularis | vacuolar ATP synthase subunit b | 0.0094 | 1 | 1 |
| Mycobacterium tuberculosis | Probable ATP synthase beta chain AtpD | 0.0056 | 0.4835 | 0.5 |
| Mycobacterium tuberculosis | Probable ATP synthase alpha chain AtpA | 0.0056 | 0.4835 | 0.5 |
| Mycobacterium ulcerans | F0F1 ATP synthase subunit alpha | 0.0056 | 0.4835 | 1 |
| Leishmania major | vacuolar ATP synthase subunit b, putative | 0.0094 | 1 | 1 |
| Plasmodium vivax | vacuolar ATP synthase subunit b, putative | 0.0094 | 1 | 1 |
| Loa Loa (eye worm) | vacuolar ATP synthase subunit B | 0.0094 | 1 | 1 |
| Schistosoma mansoni | ATP synthase subunit beta vacuolar | 0.0094 | 1 | 1 |
| Plasmodium falciparum | V-type proton ATPase subunit B | 0.0094 | 1 | 1 |
| Mycobacterium leprae | PROBABLE ATP SYNTHASE BETA CHAIN ATPD | 0.0056 | 0.4835 | 0.5 |
| Trypanosoma brucei | ATP synthase F1, alpha subunit | 0.004 | 0.2558 | 0.1702 |
| Giardia lamblia | Vacuolar ATP synthase subunit B | 0.0094 | 1 | 1 |
| Leishmania major | ATPase alpha subunit | 0.004 | 0.2558 | 0.1702 |
| Echinococcus multilocularis | vacuolar H+ ATPase v1 sector subunit A | 0.0029 | 0.1031 | 0.1031 |
| Wolbachia endosymbiont of Brugia malayi | ATP synthase F0F1 subunit alpha | 0.0056 | 0.4835 | 1 |
| Echinococcus granulosus | vacuolar ATP synthase subunit b | 0.0094 | 1 | 1 |
| Schistosoma mansoni | ATP synthase beta subunit | 0.0029 | 0.1031 | 0.1031 |
| Plasmodium falciparum | ATP synthase F1, alpha subunit | 0.0056 | 0.4835 | 0.4241 |
| Schistosoma mansoni | ATP synthase alpha subunit mitochondrial | 0.0056 | 0.4835 | 0.4835 |
| Schistosoma mansoni | ATP synthase alpha subunit vacuolar | 0.0029 | 0.1031 | 0.1031 |
| Treponema pallidum | V-type ATP synthase subunit B | 0.0094 | 1 | 1 |
| Trichomonas vaginalis | ATP synthase, putative | 0.0094 | 1 | 1 |
| Echinococcus multilocularis | ATP synthase subunit alpha, mitochondrial | 0.0056 | 0.4835 | 0.4835 |
| Echinococcus granulosus | vacuolar H ATPase v1 sector subunit A | 0.0029 | 0.1031 | 0.1031 |
| Entamoeba histolytica | V-type ATPase, B subunit, putative | 0.0094 | 1 | 1 |
| Trypanosoma brucei | Vacuolar proton pump subunit B, putative | 0.0094 | 1 | 1 |
| Treponema pallidum | V-type ATP synthase subunit B | 0.0094 | 1 | 1 |
| Plasmodium vivax | ATP synthase alpha chain, putative | 0.0056 | 0.4835 | 0.4241 |
| Trypanosoma cruzi | Vacuolar proton pump subunit B, putative | 0.0094 | 1 | 1 |
| Chlamydia trachomatis | V-type ATP synthase subunit B | 0.0094 | 1 | 1 |
| Trypanosoma cruzi | V-type proton ATPase subunit B, putative | 0.0094 | 1 | 1 |
| Leishmania major | ATPase alpha subunit | 0.004 | 0.2558 | 0.1702 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 49 nM | Compound was tested for inhibition of osteoclast vacuolar ATPase derived from chicken medullary bone | ChEMBL. | 10743958 |
| IC50 (binding) | = 49 nM | Compound was tested for inhibition of osteoclast vacuolar ATPase derived from chicken medullary bone | ChEMBL. | 10743958 |
| IC50 (functional) | = 0.03 uM | In vitro inhibition of bone resorption by isolated Human osteoclastoma cells (ELISA) | ChEMBL. | 9572882 |
| IC50 (functional) | = 0.04 uM | In vitro inhibition of bone resorption by isolated Human osteoclastoma cells by the number of excavations(pits/bone slice) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.08 uM | Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.08 uM | Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.44 uM | Compound was tested for inhibititon of V-ATPase from human kidney cortex(hK) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.44 uM | Compound was tested for inhibititon of V-ATPase from human kidney cortex(hK) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.82 uM | Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG) | ChEMBL. | 9572882 |
| IC50 (binding) | = 0.82 uM | Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG) | ChEMBL. | 9572882 |
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: CHEMBL449696
- PubChem: 9803809
Bibliographic References
2 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.