Detailed information for compound 439121
Basic information
Technical information
- TDR Targets ID: 439121
- Name: 2-[3-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5 -carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1- yl]acetic acid
- MW: 438.285 | Formula: C18H13Cl2N3O4S
-
H donors: 3
H acceptors: 4
LogP: 3.77
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CN1C(=O)C(NC(=O)c2cc3c([nH]2)c(c(s3)Cl)Cl)Cc2c1cccc2
- InChi: 1S/C18H13Cl2N3O4S/c19-14-15-12(28-16(14)20)6-9(21-15)17(26)22-10-5-8-3-1-2-4-11(8)23(18(10)27)7-13(24)25/h1-4,6,10,21H,5,7H2,(H,22,26)(H,24,25)
- InChiKey: VZFLYUUKLKQOKA-UHFFFAOYSA-N
Network
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Synonyms
- 2-[3-[[(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)-oxomethyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
- 2-[3-[(2,3-dichloro-4H-thieno[3,2-b]pyrrol-5-yl)carbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]ethanoic acid
- 2-[3-[(2,3-dichloro-4H-thieno[3,2-b]pyrrole-5-carbonyl)amino]-2-keto-3,4-dihydroquinolin-1-yl]acetic acid
- 2-[3-[(2,3-dichloro4H-thieno[2,3-d]pyrrole-5-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
- 2-[3-[[(2,3-dichloro-4H-thieno[2,3-d]pyrrol-5-yl)-oxomethyl]amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
- 2-[3-[(2,3-dichloro4H-thieno[2,3-d]pyrrole-5-carbonyl)amino]-2-keto-3,4-dihydroquinolin-1-yl]acetic acid
- 2-[3-[(2,3-dichloro-4H-thieno[2,3-d]pyrrol-5-yl)carbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]ethanoic acid
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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | glycogen phosphorylase GlgP | 0.0056 | 0.0343 | 0.5 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.4301 | 1 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0237 | 1 | 1 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.4301 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.4301 | 1 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0237 | 1 | 1 |
| Mycobacterium tuberculosis | Probable glycogen phosphorylase GlgP | 0.0056 | 0.0343 | 0.5 |
| Loa Loa (eye worm) | glycogen phosphorylase | 0.013 | 0.4301 | 0.4301 |
| Giardia lamblia | Glycogen phosphorylase | 0.013 | 0.4301 | 0.5 |
| Onchocerca volvulus | Glycogen phosphorylase homolog | 0.013 | 0.4301 | 0.5 |
| Trichomonas vaginalis | glycogen phosphorylase, putative | 0.013 | 0.4301 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0237 | 1 | 1 |
| Brugia malayi | carbohydrate phosphorylase | 0.013 | 0.4301 | 0.4301 |
| Entamoeba histolytica | glycogen phosphorylase, putative | 0.013 | 0.4301 | 1 |
| Chlamydia trachomatis | glycogen phosphorylase | 0.013 | 0.4301 | 0.5 |
| Schistosoma mansoni | glycogen phosphorylase | 0.013 | 0.4301 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.063 uM | Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay | ChEMBL. | 17095214 |
| IC50 (binding) | = 0.063 uM | Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay | ChEMBL. | 17095214 |
| IC50 (functional) | = 2.7 uM | Inhibition of glucose output in glucagon challenged primary rat hepatocytes | ChEMBL. | 17095214 |
| Papp (ADMET) | = 0.3 10^-6 cm/s | Permeability from apical to basolateral side of the Caco2 cell membrane | ChEMBL. | 17095214 |
| Papp (ADMET) | = 0.3 10^-6 cm/s | Permeability from apical to basolateral side of the Caco2 cell membrane | ChEMBL. | 17095214 |
| Papp (ADMET) | = 11 10^-6 cm/s | Permeability from basolateral to apical side of the Caco2 cell membrane | ChEMBL. | 17095214 |
| Papp (ADMET) | = 11 10^-6 cm/s | Permeability from basolateral to apical side of the Caco2 cell membrane | ChEMBL. | 17095214 |
| PPB (ADMET) | = 0.12 % | Plasma protein binding | ChEMBL. | 17095214 |
| Solubility | = 595 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: CHEMBL232627
- PubChem: 9980551
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.