Detailed information for compound 1566523
Basic information
Technical information
- Name: Unnamed compound
- MW: 517.575 | Formula: C27H24FN5O3S
-
H donors: 1
H acceptors: 5
LogP: 4.24
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: Fc1cc(ccc1C(=O)N(C)C)c1ccc2c(n1)Oc1c([C@H]2C(C(=O)Nc2scnn2)(C)C)cccc1
- InChi: 1S/C27H24FN5O3S/c1-27(2,25(35)31-26-32-29-14-37-26)22-17-7-5-6-8-21(17)36-23-18(22)11-12-20(30-23)15-9-10-16(19(28)13-15)24(34)33(3)4/h5-14,22H,1-4H3,(H,31,32,35)/t22-/m1/s1
- InChiKey: NFBRIOXZUUCQFQ-JOCHJYFZSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) | Starlite/ChEMBL | References |
| Homo sapiens | nuclear receptor subfamily 3, group C, member 2 | Starlite/ChEMBL | References |
| Homo sapiens | androgen receptor | Starlite/ChEMBL | References |
| Homo sapiens | progesterone receptor | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | carboxylesterase 5A | 0.0155 | 0.6438 | 0.5 |
| Mycobacterium tuberculosis | Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) | 0.0162 | 0.7024 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0155 | 0.6438 | 0.5 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0195 | 1 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0155 | 0.6438 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0155 | 0.6438 | 0.6438 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0195 | 1 | 0.5 |
| Toxoplasma gondii | macrophage migration inhibitory factor, putative | 0.0195 | 1 | 0.5 |
| Plasmodium falciparum | macrophage migration inhibitory factor | 0.0195 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.6438 | 0.6438 |
| Leishmania major | macrophage migration inhibitory factor-like protein | 0.0195 | 1 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0155 | 0.6438 | 0.5 |
| Mycobacterium ulcerans | flavin-containing monoamine oxidase AofH | 0.0174 | 0.812 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.6438 | 0.6438 |
| Echinococcus granulosus | acetylcholinesterase | 0.0155 | 0.6438 | 0.5 |
| Mycobacterium ulcerans | flavin-containing monoamine oxidase AofH | 0.0174 | 0.812 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0155 | 0.6438 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0155 | 0.6438 | 0.6438 |
| Giardia lamblia | Macrophage migration inhibitory factor | 0.0195 | 1 | 0.5 |
| Trichomonas vaginalis | macrophage migration inhibitory factor, mif, putative | 0.0195 | 1 | 0.5 |
| Plasmodium vivax | macrophage migration inhibitory factor, putative | 0.0195 | 1 | 0.5 |
| Entamoeba histolytica | macrophage migration inhibitory factor-like protein | 0.0195 | 1 | 0.5 |
| Loa Loa (eye worm) | macrophage migration inhibitory factor | 0.0195 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0155 | 0.6438 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 33.2 nM | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay | ChEMBL. | 21899328 |
| EC50 (binding) | = 33.8 nM | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay | ChEMBL. | 21899328 |
| EC50 (ADMET) | = 44 nM | Induction of glutamine synthase expression in human MG63 cells after overnight incubation by spectrophotometry | ChEMBL. | 21899328 |
| EC50 (binding) | = 142.7 nM | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay | ChEMBL. | 21899328 |
| EC50 (binding) | = 150 nM | Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry | ChEMBL. | 21899328 |
| EC50 (binding) | = 242 nM | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay | ChEMBL. | 21899328 |
| EC50 (functional) | = 830 nM | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-induced TNFalpha production after overnight incubation by ELISA | ChEMBL. | 21899328 |
| EC50 (functional) | = 1136 nM | Antiinflammatory activity in human whole blood assessed as inhibition of IL-1beta-induced IL-8 production after overnight incubation by ELISA | ChEMBL. | 21899328 |
| EC50 (functional) | = 1469 nM | Antiinflammatory activity in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production after overnight incubation by ELISA | ChEMBL. | 21899328 |
| EC50 (functional) | > 5 uM | Agonist activity at human mineralocorticoid receptor expressed in human A549 cells by fluorescence polarization assay | ChEMBL. | 21899328 |
| Emax (ADMET) | = 13 % | Induction of alkaline phosphatase expression in human Saos2 cells after 3 days by spectrophotometry | ChEMBL. | 21899328 |
| Emax (binding) | = 32 % | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as induction of GAL4-DBD after 20 hrs by luciferase reporter gene assay relative to Dexamethasone | ChEMBL. | 21899328 |
| Emax (ADMET) | = 33 % | Induction of glutamine synthase expression in human MG63 cells after overnight incubation by spectrophotometry relative to prednisolone | ChEMBL. | 21899328 |
| Emax (binding) | = 39 % | Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry relative to Dexamethasone | ChEMBL. | 21899328 |
| Emax (binding) | = 63 % | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone | ChEMBL. | 21899328 |
| Emax (binding) | = 70 % | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate acetate-stimulated human A549 cells assessed as inhibition of AP1 response element by luciferase reporter gene assay relative to Dexamethasone | ChEMBL. | 21899328 |
| Imax (functional) | = 55 % | Antiinflammatory activity in human whole blood assessed as inhibition of TNF-alpha-induced IL-8 production after overnight incubation by ELISA relative to dexamethasone | ChEMBL. | 21899328 |
| Imax (binding) | = 68 % | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibition of GAL4-DBD after 20 hrs by luciferase reporter gene assay in presence of 100 nM Dexamethasone | ChEMBL. | 21899328 |
| Imax (functional) | = 70 % | Antiinflammatory activity in human whole blood assessed as inhibition of IL-1beta-induced IL-8 production after overnight incubation by ELISA relative to Dexamethasone | ChEMBL. | 21899328 |
| Imax (functional) | = 83 % | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-induced TNFalpha production after overnight incubation by ELISA relative to Dexamethasone | ChEMBL. | 21899328 |
| Ki (binding) | = 1.94 nM | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay | ChEMBL. | 21899328 |
| Ki (binding) | = 1529 nM | Displacement of fluorescently labeled ligand from progesterone receptor by fluorescence polarization assay | ChEMBL. | 21899328 |
| Ki (binding) | > 5000 nM | Displacement of fluorescently labeled ligand from androgen receptor by fluorescence polarization assay | ChEMBL. | 21899328 |
| Ki (binding) | > 75 uM | Displacement of fluorescently labeled ligand from ERalpha receptor by fluorescence polarization assay | ChEMBL. | 21899328 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 21899328 |
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: CHEMBL1911272
Bibliographic References
1 literature reference was collected for this gene.
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