Detailed information for compound 517040
Basic information
Technical information
- TDR Targets ID: 517040
- Name: 1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-4 -(4-chlorophenyl)piperidin-4-ol
- MW: 513.875 | Formula: C22H26BrClN2O3S
-
H donors: 1
H acceptors: 3
LogP: 4.14
Rotable bonds: 4
Rule of 5 violations (Lipinski): 2 - SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C1CCN(CC1)S(=O)(=O)c1ccccc1Br
- InChi: 1S/C22H26BrClN2O3S/c23-20-3-1-2-4-21(20)30(28,29)26-13-9-19(10-14-26)25-15-11-22(27,12-16-25)17-5-7-18(24)8-6-17/h1-8,19,27H,9-16H2
- InChiKey: GEIKHQRXCHGMAK-UHFFFAOYSA-N
Network
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Synonyms
- 1-[1-(2-bromophenyl)sulfonyl-4-piperidyl]-4-(4-chlorophenyl)piperidin-4-ol
- 1-[1-(2-bromophenyl)sulfonyl-4-piperidinyl]-4-(4-chlorophenyl)-4-piperidinol
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | chemokine (C-C motif) receptor 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | hypothetical protein | chemokine (C-C motif) receptor 1 | 355 aa | 289 aa | 21.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.1385 | 1 |
| Loa Loa (eye worm) | RecQ helicase | 0.0027 | 0.1637 | 0.1637 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.0671 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0011 | 0.042 | 0.5 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0021 | 0.1201 | 0.2385 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0014 | 0.0671 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0071 | 0.5035 | 0.5035 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0027 | 0.1637 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0071 | 0.5035 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0071 | 0.5035 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0071 | 0.5035 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0027 | 0.1637 | 0.2638 |
| Brugia malayi | RNA binding protein | 0.0071 | 0.5035 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 0.042 | 0.042 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.0671 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0071 | 0.5035 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0018 | 0.0966 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0011 | 0.042 | 0.4422 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0071 | 0.5035 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0071 | 0.5035 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0027 | 0.1637 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0006 | 0.0000000003529 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0071 | 0.5035 | 1 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0011 | 0.042 | 0.042 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0071 | 0.5035 | 0.5035 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0014 | 0.0671 | 0.5 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0011 | 0.042 | 0.0833 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0071 | 0.5035 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0071 | 0.5035 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0018 | 0.0949 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0011 | 0.042 | 0.0833 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0027 | 0.1637 | 0.2638 |
| Echinococcus granulosus | bloom syndrome protein | 0.0027 | 0.1637 | 0.2638 |
| Loa Loa (eye worm) | RNA binding protein | 0.0071 | 0.5035 | 0.5035 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0011 | 0.042 | 0.4422 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.042 uM | Inhibition of CCL3-induced chemotoxis in human THP1 cells after 2 hrs | ChEMBL. | 18329267 |
| IC50 (functional) | = 0.042 uM | Inhibition of CCL3-induced chemotoxis in human THP1 cells after 2 hrs | ChEMBL. | 18329267 |
| IC50 (binding) | = 0.09 uM | Displacement of [125I]MIP1alpha from human CCR1 receptor expressed in THP1 cells | ChEMBL. | 18329267 |
| IC50 (functional) | = 0.09 uM | Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP1alpha-stimulated intracellular calcium level by FLIPR assay | ChEMBL. | 18329267 |
| IC50 (binding) | = 0.09 uM | Displacement of [125I]MIP1alpha from human CCR1 receptor expressed in THP1 cells | ChEMBL. | 18329267 |
| IC50 (functional) | = 0.09 uM | Antagonist activity at human CCR1 receptor expressed in THP1 cells assessed as human MIP1alpha-stimulated intracellular calcium level by FLIPR assay | ChEMBL. | 18329267 |
| Selectivity ratio (binding) | > 100 | Selectivity for human CCR1 receptor over CCR2 receptor (unknown origin) | ChEMBL. | 18329267 |
| Selectivity ratio (binding) | > 100 | Selectivity for human CCR1 receptor over CCR3 receptor (unknown origin) | ChEMBL. | 18329267 |
| Selectivity ratio (binding) | > 100 | Selectivity for human CCR1 receptor over CCR4 receptor (unknown origin) | ChEMBL. | 18329267 |
| Selectivity ratio (binding) | > 100 | Selectivity for human CCR1 receptor over CCR5 receptor (unknown origin) | ChEMBL. | 18329267 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 18329267 |
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: CHEMBL403728
- PubChem: 25022507
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.