Detailed information for compound 433429
Basic information
Technical information
- Name: Unnamed compound
- MW: 541.469 | Formula: C28H30Cl2N4O3
-
H donors: 1
H acceptors: 3
LogP: 4.99
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: CC(=O)OC(CN1CCN(CC1)c1cccc(c1Cl)Cl)CCNC(=O)c1ccc(cc1)c1ccccn1
- InChi: 1S/C28H30Cl2N4O3/c1-20(35)37-23(19-33-15-17-34(18-16-33)26-7-4-5-24(29)27(26)30)12-14-32-28(36)22-10-8-21(9-11-22)25-6-2-3-13-31-25/h2-11,13,23H,12,14-19H2,1H3,(H,32,36)
- InChiKey: KSTDXOPMADKXRO-UHFFFAOYSA-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 | 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D3 | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D2 | Starlite/ChEMBL | 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 | hypothetical protein | dopamine receptor D3 | 400 aa | 392 aa | 19.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trypanosoma brucei | phosphatidylinositol 4-kinase, putative | 0.0093 | 0.0271 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0483 | 0.334 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0.0812 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0093 | 0.0271 | 0.3336 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0.0812 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trypanosoma brucei | phosphatidylinositol 3-related kinase, putative | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trypanosoma brucei | target of rapamycin kinase 3, putative | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Entamoeba histolytica | FKBP-rapamycin associated protein (FRAP), putative | 0.0093 | 0.0271 | 0.5 |
| Trypanosoma brucei | Phosphatidylinositol 3-kinase tor1 | 0.0093 | 0.0271 | 1 |
| Giardia lamblia | GTOR | 0.0093 | 0.0271 | 0.5 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Toxoplasma gondii | target of rapamycin (TOR), putative | 0.0093 | 0.0271 | 1 |
| Entamoeba histolytica | phosphatidylinositol3-kinaseTor2, putative | 0.0093 | 0.0271 | 0.5 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Loa Loa (eye worm) | phosphatidylinositol 3 | 0.0093 | 0.0271 | 0.3336 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0465 | 0.32 | 1 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0161 | 0.0812 | 0.0556 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trypanosoma brucei | phosphatidylinositol 3-kinase, putative | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Brugia malayi | Serotonin receptor | 0.057 | 0.4024 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0161 | 0.0812 | 0.0556 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0161 | 0.0812 | 0.0556 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0161 | 0.0812 | 1 |
| Echinococcus multilocularis | DNA dependent protein kinase catalytic subunit | 0.133 | 1 | 1 |
| Trichomonas vaginalis | PIKK family atypical protein kinase | 0.0093 | 0.0271 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 47 % | Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 |
| Activity (functional) | = 47 % | Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 |
| EC50 (functional) | = 3.9 nM | Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 |
| EC50 (functional) | = 3.9 nM | Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 |
| IC50 (functional) | Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 | |
| IC50 (functional) | 0 | Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by mitogenesis assay | ChEMBL. | 17672446 |
| IC50 (binding) | = 5.4 nM | BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. | ChEMBL. | No reference |
| IC50 (binding) | = 5.4 nM | BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. | ChEMBL. | No reference |
| Ki (binding) | 0 | Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells | ChEMBL. | 17672446 |
| Ki (binding) | = 11.7 nM | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells | ChEMBL. | 17672446 |
| Ki (binding) | = 11.7 nM | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells | ChEMBL. | 17672446 |
| Ki (binding) | = 11.7 nM | BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. | ChEMBL. | No reference |
| Ki (binding) | = 11.7 nM | BindingDB_Patents: Binding Assay. Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding. | ChEMBL. | No reference |
| Ki (binding) | = 84.3 nM | Binding affinity to human 5HT2C receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 84.3 nM | Binding affinity to human 5HT2C receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 88.7 nM | Binding affinity to human 5HT2A receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 88.7 nM | Binding affinity to human 5HT2A receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 117 nM | Binding affinity to human 5HT1A receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 117 nM | Binding affinity to human 5HT1A receptor | ChEMBL. | 17672446 |
| Ki (binding) | = 134 nM | Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells | ChEMBL. | 17672446 |
| Ki (binding) | = 134 nM | Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells | ChEMBL. | 17672446 |
| Ratio Ki (binding) | = 7 | Selectivity for human dopamine D3 receptor over human 5HT2A receptor | ChEMBL. | 17672446 |
| Ratio Ki (binding) | = 7 | Selectivity for human dopamine D3 receptor over human 5HT2C receptor | ChEMBL. | 17672446 |
| Ratio Ki (binding) | = 10 | Selectivity for human dopamine D3 receptor over human 5HT1A receptor | ChEMBL. | 17672446 |
| Ratio Ki (binding) | = 11 | Selectivity for human dopamine D3 receptor over human dopamine D2 receptor | ChEMBL. | 17672446 |
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: CHEMBL242434
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.