Detailed information for compound 1423576
Basic information
Technical information
- TDR Targets ID: 1423576
- Name: T5570208
- MW: 472.373 | Formula: C18H18BrNO5S2
-
H donors: 1
H acceptors: 4
LogP: 3.86
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1/C=C(/c1ccc(s1)S(=O)(=O)N1CCCC1)\C(=O)O)Br
- InChi: 1S/C18H18BrNO5S2/c1-25-15-5-4-13(19)10-12(15)11-14(18(21)22)16-6-7-17(26-16)27(23,24)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)/b14-11-
- InChiKey: BQTKOEPVLHOOBM-KAMYIIQDSA-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 | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glutaminase | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | TFIIF-stimulated CTD phosphatase, putative | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | 260 aa | 263 aa | 27.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | 4'-phosphopantetheinyl transferase domain-containing protein | 0.0125 | 0.2562 | 1 |
| Brugia malayi | glutaminase DH11.1 | 0.033 | 0.7332 | 0.7332 |
| Giardia lamblia | Nuclear LIM interactor-interacting factor 1 | 0.0015 | 0 | 0.5 |
| Toxoplasma gondii | 4'-phosphopantetheinyl transferase superfamily protein | 0.0125 | 0.2562 | 1 |
| Schistosoma mansoni | glutaminase | 0.033 | 0.7332 | 0.7332 |
| Plasmodium falciparum | holo-[acyl-carrier-protein] synthase, putative | 0.0125 | 0.2562 | 1 |
| Schistosoma mansoni | aminoadipate-semialdehyde dehydrogenase | 0.0445 | 1 | 1 |
| Leishmania major | phosphopantetheinyl transferase-like protein | 0.0125 | 0.2562 | 1 |
| Chlamydia trachomatis | holo [acyl-carrier protein] synthase | 0.0125 | 0.2562 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0015 | 0 | 0.5 |
| Trichomonas vaginalis | glutaminase, putative | 0.033 | 0.7332 | 1 |
| Loa Loa (eye worm) | glutaminase 2 | 0.033 | 0.7332 | 0.7332 |
| Echinococcus granulosus | L aminoadipate semialdehyde | 0.0445 | 1 | 1 |
| Mycobacterium tuberculosis | holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie | 0.0125 | 0.2562 | 0.5 |
| Echinococcus multilocularis | L aminoadipate semialdehyde | 0.0445 | 1 | 1 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0125 | 0.2562 | 1 |
| Wolbachia endosymbiont of Brugia malayi | 4'-phosphopantetheinyl transferase | 0.0125 | 0.2562 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0125 | 0.2562 | 1 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0125 | 0.2562 | 0.5 |
| Mycobacterium ulcerans | glutaminase | 0.033 | 0.7332 | 1 |
| Plasmodium vivax | holo-[acyl-carrier-protein] synthase, putative | 0.0125 | 0.2562 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 1 | 1 |
| Loa Loa (eye worm) | glutaminase | 0.033 | 0.7332 | 0.7332 |
| Onchocerca volvulus | 0.0445 | 1 | 0.5 | |
| Treponema pallidum | 4'-phosphopantetheinyl transferase | 0.0125 | 0.2562 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 8.625 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.6858 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 37.933 uM | PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | ChEMBL. | No reference |
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: CHEMBL1553393
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.