Detailed information for compound 2103248
Basic information
Technical information
- Name: Unnamed compound
- MW: 636.833 | Formula: C27H44N10O4S2
-
H donors: 5
H acceptors: 7
LogP: 1.2
Rotable bonds: 14
Rule of 5 violations (Lipinski): 3 - SMILES: O=C([N-]S(=O)(=O)NC[C@@H]1C=C[C@@H](C1)n1cnc2c1ncnc2N)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2.CC[NH+](CC)CC
- InChi: 1S/C21H29N9O4S2.C6H15N/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17;1-4-7(5-2)6-3/h5-6,10-15,17,26H,1-4,7-9H2,(H5,22,23,24,27,28,29,31,32);4-6H2,1-3H3/t12-,13+,14+,15+,17+;/m1./s1
- InChiKey: DRCWTJXDKDRCCC-LIQRJVTDSA-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 |
|---|---|---|---|
| Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | Biotin--acetyl-CoA-carboxylase ligase | Starlite/ChEMBL | References |
| Mycobacterium tuberculosis | Possible bifunctional protein BirA: biotin operon repressor + biotin--[acetyl-CoA-carboxylase] synthetase (biotin--protein ligas | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | biotin protein ligase 1 | 0.021 | 0 | 0.5 |
| Plasmodium falciparum | biotin protein ligase, putative | 0.021 | 0 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.021 | 0 | 0.5 |
| Trypanosoma cruzi | Biotin--acetyl-CoA-carboxylase ligase, putative | 0.021 | 0 | 0.5 |
| Brugia malayi | biotin--acetyl-CoA-carboxylase ligase family protein | 0.021 | 0 | 0.5 |
| Treponema pallidum | biotin--acetyl-CoA-carboxylase ligase | 0.0448 | 1 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | biotin-(acetyl-CoA carboxylase) ligase | 0.021 | 0 | 0.5 |
| Plasmodium falciparum | biotin--acetyl-CoA-carboxylase, putative | 0.021 | 0 | 0.5 |
| Mycobacterium ulcerans | bifunctional protein BirA | 0.0429 | 0.9183 | 0.5 |
| Entamoeba histolytica | biotin--acetyl-CoA-carboxylase ligase, putative | 0.021 | 0 | 0.5 |
| Echinococcus multilocularis | biotin protein ligase | 0.021 | 0 | 0.5 |
| Chlamydia trachomatis | biotin synthetase | 0.021 | 0 | 0.5 |
| Schistosoma mansoni | biotin-protein ligase | 0.021 | 0 | 0.5 |
| Leishmania major | biotin/lipoate protein ligase-like protein | 0.021 | 0 | 0.5 |
| Plasmodium vivax | biotin--[acetyl-CoA-carboxylase] synthetase, putative | 0.021 | 0 | 0.5 |
| Trypanosoma cruzi | Biotin--acetyl-CoA-carboxylase ligase, putative | 0.021 | 0 | 0.5 |
| Echinococcus multilocularis | biotin protein ligase | 0.021 | 0 | 0.5 |
| Trypanosoma brucei | Biotin--acetyl-CoA-carboxylase ligase, putative | 0.021 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Delta Tm (binding) | = 12.5 degrees C | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli assessed as change in melting temperature measured across 10 to 85 degC with 1 min incubation per 0.5 degC increase by differential scanning fluorimetric analysis | ChEMBL. | 26299766 |
| Kd (binding) | = 2.14 nM | Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis | ChEMBL. | 26299766 |
| MIC>90 (functional) | = 3.12 uM | Antibacterial activity against Mycobacterium tuberculosis H37Rv measured at 10 to 14 days by broth microdilution method | ChEMBL. | 26299766 |
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: CHEMBL3613829
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.