Detailed information for compound 412657
Basic information
Technical information
- TDR Targets ID: 412657
- Name: 2-chloro-N-(2-oxo-3,4-dihydro-1H-quinolin-3-y l)-6H-thieno[2,3-b]pyrrole-5-carboxamide
- MW: 345.803 | Formula: C16H12ClN3O2S
-
H donors: 3
H acceptors: 2
LogP: 3.61
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1Nc2ccccc2CC1NC(=O)c1cc2c([nH]1)sc(c2)Cl
- InChi: 1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)
- InChiKey: LJAHIGGEXIWVJG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-chloro-N-(2-keto-3,4-dihydro-1H-quinolin-3-yl)-6H-thieno[2,3-b]pyrrole-5-carboxamide
- 2-chloro-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-6H-thieno[3,2-d]pyrrole-5-carboxamide
- 2-chloro-N-(2-keto-3,4-dihydro-1H-quinolin-3-yl)-6H-thieno[3,2-d]pyrrole-5-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | phosphorylase, glycogen, liver | 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.2665 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0062 | 0 | 0.5 |
| Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.0062 | 0 | 0.5 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.2665 | 1 |
| Onchocerca volvulus | 0.0287 | 0.8776 | 0.8776 | |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.2665 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.2665 | 0.5 |
| Echinococcus multilocularis | Glycosyl transferase, family 35 | 0.013 | 0.2665 | 1 |
| Onchocerca volvulus | 0.0318 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0318 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0318 | 1 | 1 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 0.2665 | 0.2665 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.013 | 0.2665 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0318 | 1 | 1 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.2665 | 0.2665 |
| Brugia malayi | carbohydrate phosphorylase | 0.013 | 0.2665 | 0.2665 |
| Loa Loa (eye worm) | hypothetical protein | 0.0318 | 1 | 1 |
| Echinococcus granulosus | Glycosyl transferase family 35 | 0.013 | 0.2665 | 1 |
| Echinococcus granulosus | glycogen phosphorylase | 0.013 | 0.2665 | 1 |
| Echinococcus multilocularis | glycogen phosphorylase | 0.013 | 0.2665 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0062 | 0 | 0.5 |
| Toxoplasma gondii | kringle domain-containing protein | 0.0062 | 0 | 0.5 |
| Giardia lamblia | Glycogen phosphorylase | 0.013 | 0.2665 | 0.5 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.013 | 0.2665 | 0.2665 |
| Plasmodium falciparum | cysteine repeat modular protein 1 | 0.0062 | 0 | 0.5 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.2665 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.2665 | 0.2665 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.2665 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 41 nM | Inhibition of recombinant human liver GPa by multienzyme coupled assay | ChEMBL. | 16945526 |
| IC50 (binding) | = 41 nM | Inhibition of recombinant human liver GPa by multienzyme coupled assay | ChEMBL. | 16945526 |
| IC50 (binding) | = 0.041 uM | Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay | ChEMBL. | 17095214 |
| IC50 (binding) | = 0.041 uM | Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay | ChEMBL. | 17095214 |
| IC50 (functional) | = 0.69 uM | Inhibition of glucose output in glucagon challenged rat hepatocytes | ChEMBL. | 16945526 |
| IC50 (functional) | = 0.69 uM | Inhibition of glucose output in glucagon challenged primary rat hepatocytes | ChEMBL. | 17095214 |
| PPB (ADMET) | = 0.14 % | Plasma protein binding | ChEMBL. | 17095214 |
| Solubility | = 0.33 uM | Solubility in water | ChEMBL. | 17095214 |
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: CHEMBL218287
- PubChem: 21906861
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.