Detailed information for compound 44214
Basic information
Technical information
- TDR Targets ID: 44214
- Name: [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzot hiazepin-7-yl] acetate
- MW: 363.43 | Formula: C21H17NO3S
-
H donors: 0
H acceptors: 1
LogP: 4.08
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)C1=C(OC(=O)C)c2cccn2c2c(S1)cccc2
- InChi: 1S/C21H17NO3S/c1-14(23)25-20-18-7-5-13-22(18)17-6-3-4-8-19(17)26-21(20)15-9-11-16(24-2)12-10-15/h3-13H,1-2H3
- InChiKey: NCWRHYSPTPPIQP-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- acetic acid [6-(4-methoxyphenyl)-7-pyrrolo[2,1-d][1,5]benzothiazepinyl] ester
- [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] ethanoate
- acetic acid [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] ester
- 7-acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
- 131403-76-4
- 6-(4-Methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl acetate
- AIDS-142838
- AIDS142838
- NSC661180
- NCI60_021316
- 6-Admpb
- 7-Acetoxy-6-(p-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
- Pyrrolo(2,1-d)(1,5)benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, acetate (ester)
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Peripheral-type benzodiazepine receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Voltage-gated L-type calcium channel alpha-1C subunit | Starlite/ChEMBL | References |
| Rattus norvegicus | Voltage-gated L-type calcium channel | 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 |
|---|---|---|---|---|---|
| Onchocerca volvulus | Peripheral-type benzodiazepine receptor | 169 aa | 156 aa | 25.6 % | |
| Echinococcus granulosus | vacuolar h atpase | Peripheral-type benzodiazepine receptor | 169 aa | 137 aa | 25.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | voltage-gated cation channel | 0.019 | 0.2197 | 0.2197 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0091 | 0 | 0.5 |
| Loa Loa (eye worm) | calcium channel | 0.019 | 0.2197 | 0.2197 |
| Schistosoma mansoni | peripheral-type benzodiazepine receptor | 0.0322 | 0.5142 | 0.5142 |
| Onchocerca volvulus | 0.0322 | 0.5142 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.054 | 1 | 1 |
| Mycobacterium ulcerans | tryptophan-rich sensory protein | 0.0322 | 0.5142 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 0.2197 | 0.2197 |
| Brugia malayi | hypothetical protein | 0.013 | 0.0864 | 0.0864 |
| Brugia malayi | Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog | 0.019 | 0.2197 | 0.2197 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.054 | 1 | 1 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.019 | 0.2197 | 0.2197 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 | 0.019 | 0.2197 | 0.2197 |
| Echinococcus multilocularis | translocator protein | 0.0322 | 0.5142 | 0.5142 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.019 | 0.2197 | 0.2197 |
| Echinococcus granulosus | carboxylesterase 5A | 0.054 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.054 | 1 | 1 |
| Echinococcus granulosus | voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu | 0.019 | 0.2197 | 0.2197 |
| Loa Loa (eye worm) | hypothetical protein | 0.054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0322 | 0.5142 | 0.5142 |
| Echinococcus multilocularis | voltage dependent calcium channel | 0.019 | 0.2197 | 0.2197 |
| Loa Loa (eye worm) | hypothetical protein | 0.0322 | 0.5142 | 0.5142 |
| Onchocerca volvulus | 0.0322 | 0.5142 | 1 | |
| Echinococcus granulosus | voltage dependent calcium channel | 0.019 | 0.2197 | 0.2197 |
| Echinococcus granulosus | voltage dependent L type calcium channel subunit|voltage dependent calcium channel | 0.019 | 0.2197 | 0.2197 |
| Echinococcus multilocularis | acetylcholinesterase | 0.054 | 1 | 1 |
| Loa Loa (eye worm) | carboxylesterase | 0.054 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0091 | 0 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.054 | 1 | 1 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.019 | 0.2197 | 0.2197 |
| Brugia malayi | TspO/MBR family protein | 0.0322 | 0.5142 | 0.5142 |
| Echinococcus granulosus | acetylcholinesterase | 0.054 | 1 | 1 |
| Onchocerca volvulus | 0.0322 | 0.5142 | 1 | |
| Echinococcus multilocularis | carboxylesterase 5A | 0.054 | 1 | 1 |
| Schistosoma mansoni | high voltage-activated calcium channel Cav1 | 0.019 | 0.2197 | 0.2197 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0091 | 0 | 0.5 |
| Schistosoma mansoni | high voltage-activated calcium channel Cav2A | 0.019 | 0.2197 | 0.2197 |
| Brugia malayi | Carboxylesterase family protein | 0.054 | 1 | 1 |
| Onchocerca volvulus | 0.0322 | 0.5142 | 1 | |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0091 | 0 | 0.5 |
| Echinococcus granulosus | translocator protein | 0.0322 | 0.5142 | 0.5142 |
| Echinococcus multilocularis | voltage dependent L type calcium channel subunit | 0.019 | 0.2197 | 0.2197 |
| Loa Loa (eye worm) | hypothetical protein | 0.0322 | 0.5142 | 0.5142 |
| Loa Loa (eye worm) | hypothetical protein | 0.0322 | 0.5142 | 0.5142 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0091 | 0 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.054 | 1 | 1 |
| Echinococcus multilocularis | voltage dependent calcium channel type d subunit | 0.019 | 0.2197 | 0.2197 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Decrease (functional) | = 26 % | Percent decrease of negative chronotropic activity on isolated guinea pig spontaneously beating right atrium at 1*10e-5 M | ChEMBL. | 8709127 |
| Decrease (functional) | = 86 % | Percent decrease of negative inotropic activity on isolated guinea pig left atrium at 5*10e-5 M | ChEMBL. | 8709127 |
| ED50 (functional) | = 0.31 uM | Activity of inotropic negative potency on stimulated guinea pig left atrium | ChEMBL. | 8709127 |
| GI50 (functional) | -6.468 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.291 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.888 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.801 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.723 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.609 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.473 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (binding) | = -7.47 | Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor | ChEMBL. | 7990110 |
| IC50 (binding) | = 0.13 nM | Ability to inhibit [3H]-nitrendipine binding to the calcium channel receptor(CCR) in rat cerebral cortex homogenate. | ChEMBL. | 8709127 |
| IC50 (binding) | = 0.13 nM | Ability to inhibit [3H]-nitrendipine binding to the calcium channel receptor(CCR) in rat cerebral cortex homogenate. | ChEMBL. | 8709127 |
| IC50 (binding) | = 34 nM | Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate. | ChEMBL. | 8709127 |
| IC50 (binding) | = 34 nM | Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor | ChEMBL. | 8182701 |
| IC50 (binding) | = 34 nM | Ability to inhibit [3H]-PK 11195 binding to peripheral-type benzodiazepine receptor(PBR) in rat cerebral cortex homogenate. | ChEMBL. | 8709127 |
| IC50 (binding) | = 34 nM | Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor | ChEMBL. | 8182701 |
| IC50 (binding) | = 340 nM | Ability to inhibit [3H]-nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate. | ChEMBL. | 8709127 |
| IC50 (binding) | = 340 nM | Ability to inhibit [3H]-nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate. | ChEMBL. | 8709127 |
| Inhibition (functional) | = 27 % | [Ca2+] antagonistic activity on K+ depolarized guinea pig aortic strips at 5*10e-5 M | ChEMBL. | 8709127 |
| Log IC50 (binding) | = 7.47 | Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor | ChEMBL. | 7990110 |
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
- Search by CAS
- ChEMBL: CHEMBL33165
- PubChem: 1784
Bibliographic References
3 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.