Detailed information for compound 21210
Basic information
Technical information
- TDR Targets ID: 21210
- Name: N,N-dimethyl-1-(4-phenyl-4H-pyrrolo[2,1-c][1, 4]benzothiazin-1-yl)methanamine
- MW: 320.451 | Formula: C20H20N2S
-
H donors: 0
H acceptors: 0
LogP: 4.01
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1ccc2n1c1ccccc1SC2c1ccccc1)C
- InChi: 1S/C20H20N2S/c1-21(2)14-16-12-13-18-20(15-8-4-3-5-9-15)23-19-11-7-6-10-17(19)22(16)18/h3-13,20H,14H2,1-2H3
- InChiKey: FDBYIIBXPLWFTK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- dimethyl-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]amine
- N,N-dimethyl-1-(4-phenyl-4H-pyrrolo[5,1-c][1,4]benzothiazin-1-yl)methanamine
- dimethyl-[(4-phenyl-4H-pyrrolo[5,1-c][1,4]benzothiazin-1-yl)methyl]amine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Voltage-gated L-type calcium channel | Starlite/ChEMBL | References |
| Rattus norvegicus | Voltage-gated L-type calcium channel alpha-1D subunit | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.019 | 0.3844 | 0.3063 |
| Echinococcus granulosus | voltage dependent L type calcium channel subunit|voltage dependent calcium channel | 0.019 | 0.3844 | 0.3697 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.019 | 0.3844 | 0.3063 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu | 0.019 | 0.3844 | 0.3697 |
| Toxoplasma gondii | transporter, cation channel family protein | 0.0038 | 0.0233 | 1 |
| Echinococcus granulosus | neuroligin | 0.0076 | 0.1125 | 0.0914 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0076 | 0.1125 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 | 0.019 | 0.3844 | 0.3697 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.019 | 0.3844 | 0.3063 |
| Loa Loa (eye worm) | hypothetical protein | 0.0448 | 1 | 1 |
| Onchocerca volvulus | 0.0076 | 0.1125 | 0.5 | |
| Schistosoma mansoni | high voltage-activated calcium channel Cav1 | 0.019 | 0.3844 | 0.3063 |
| Schistosoma mansoni | high voltage-activated calcium channel Cav2A | 0.019 | 0.3844 | 0.3063 |
| Echinococcus granulosus | voltage dependent calcium channel | 0.019 | 0.3844 | 0.3697 |
| Loa Loa (eye worm) | carboxylesterase | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0448 | 1 | 1 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.019 | 0.3844 | 0.3063 |
| Echinococcus granulosus | acetylcholinesterase | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.0076 | 0.1125 | 0.1125 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0076 | 0.1125 | 0.5 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.019 | 0.3844 | 0.3063 |
| Echinococcus granulosus | BC026374 protein S09 family | 0.0076 | 0.1125 | 0.0914 |
| Brugia malayi | Carboxylesterase family protein | 0.0448 | 1 | 1 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0076 | 0.1125 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Onchocerca volvulus | 0.0076 | 0.1125 | 0.5 | |
| Onchocerca volvulus | 0.0076 | 0.1125 | 0.5 | |
| Loa Loa (eye worm) | calcium channel | 0.019 | 0.3844 | 0.3844 |
| Echinococcus granulosus | family S9 non peptidase ue S09 family | 0.0076 | 0.1125 | 0.0914 |
| Loa Loa (eye worm) | carboxylesterase | 0.0076 | 0.1125 | 0.1125 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0076 | 0.1125 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0448 | 1 | 1 |
| Brugia malayi | Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog | 0.019 | 0.3844 | 0.3063 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Onchocerca volvulus | 0.0076 | 0.1125 | 0.5 | |
| Onchocerca volvulus | 0.0076 | 0.1125 | 0.5 | |
| Echinococcus granulosus | acetylcholinesterase | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.0233 | 0.0233 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0448 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0076 | 0.1125 | 0.1125 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0076 | 0.1125 | 0.5 |
| Trypanosoma brucei | Voltage-dependent calcium channel subunit, putative | 0.0038 | 0.0233 | 0.5 |
| Schistosoma mansoni | voltage-gated cation channel | 0.019 | 0.3844 | 0.3063 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0076 | 0.1125 | 0.5 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.019 | 0.3844 | 0.3063 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 0.3844 | 0.3844 |
| Trypanosoma cruzi | Voltage-dependent calcium channel subunit, putative | 0.0038 | 0.0233 | 0.5 |
| Echinococcus granulosus | para nitrobenzyl esterase | 0.0076 | 0.1125 | 0.0914 |
| Loa Loa (eye worm) | voltage-dependent calcium channel | 0.0038 | 0.0233 | 0.0233 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0448 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 40 % | Blocking calcium channels in mice using electrophysiological technique at 10 uM | ChEMBL. | No reference |
| Activity (functional) | = 40 % | Blocking calcium channels in mice using electrophysiological technique at 10 uM | ChEMBL. | No reference |
| Activity (functional) | = 65 % | Blocking calcium channels in mice using electrophysiological technique at 10 uM | ChEMBL. | No reference |
| Activity (functional) | = 65 % | Blocking calcium channels in mice using electrophysiological technique at 10 uM | ChEMBL. | No reference |
| Decrease (functional) | = 76 % | Tested for the negative chronotropic activity on isolated guinea pig spontaneously beating right atrium at 5*10e-5 M. | ChEMBL. | 7473567 |
| Decrease (functional) | = 79 % | Tested for the negative inotropic activity on isolated guinea pig left atrium at 10e-4 M | ChEMBL. | 7473567 |
| ED30 (functional) | = 0.51 uM | Inotropic negative potency of the compound on spontaneously beating right atrium of guinea pig, activity is expressed as ED50 values | ChEMBL. | 7473567 |
| ED50 (functional) | = 1.5 uM | Inotropic negative potency on stimulated guinea pig left atrium | ChEMBL. | 7473567 |
| IC50 (binding) | = -6.5 | Inhibition of [3H]-nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50 | ChEMBL. | 9016337 |
| IC50 (binding) | = 315 nM | Inhibition of [3H]-nitrendipine binding at L-type [Ca2+] channel in rat cortex homogenate by 50%. | ChEMBL. | 7473567 |
| IC50 (binding) | = 315 nM | Displacement of [3H]-nitrendipine from calcium channel receptor | ChEMBL. | No reference |
| IC50 (binding) | = 315 nM | Inhibition of [3H]-nitrendipine binding at L-type [Ca2+] channel in rat cortex homogenate by 50%. | ChEMBL. | 7473567 |
| IC50 (binding) | = 315 nM | Displacement of [3H]-nitrendipine from calcium channel receptor | ChEMBL. | No reference |
| IC50 (functional) | 0 uM | The compound was tested for the calcium antagonistic activity on K+-depolarized guinea pig aortic strips; ND=Not Determined | ChEMBL. | 7473567 |
| Inhibition (functional) | = 42 % | Tested for the calcium antagonistic activity on K+-depolarized guinea pig aortic strips at 10e-4 M. | ChEMBL. | 7473567 |
| Ki (functional) | = 118 nM | Calcium antagonistic activity by measuring [3H]-nitrendipine displacement at calcium channel in rat cortex homogenate | ChEMBL. | 7473567 |
| Ki (binding) | = 118 nM | Displacement of [3H]-nitrendipine from calcium channel receptor | ChEMBL. | No reference |
| Ki (functional) | = 118 nM | Calcium antagonistic activity by measuring [3H]-nitrendipine displacement at calcium channel in rat cortex homogenate | ChEMBL. | 7473567 |
| Ki (binding) | = 118 nM | Displacement of [3H]-nitrendipine from calcium channel receptor | ChEMBL. | No reference |
| Log IC50 (binding) | = 6.5 | Inhibition of [3H]-nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50 | ChEMBL. | 9016337 |
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: CHEMBL277293
- PubChem: 10758070
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.