Detailed information for compound 1107334
Basic information
Technical information
- Name: Unnamed compound
- MW: 309.203 | Formula: C11H14F2NO5P
-
H donors: 3
H acceptors: 5
LogP: -0.57
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N(O)C)CCC(P(=O)(O)O)c1ccc(c(c1)F)F
- InChi: 1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)
- InChiKey: IZWIBRNXHRUNKD-UHFFFAOYSA-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 | Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras | 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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0 % | Antimalarial activity against Plasmodium falciparum infected in SCID mouse engrafted with human erythrocytes assessed as reduction in parasitemia at 50 mg/kg, ip qd for 4 days relative to control | ChEMBL. | 25633870 |
| Activity (functional) | = 57 % | Antimalarial activity against Plasmodium berghei infected in NMRI mouse assessed as reduction in parasitemia at 50 mg/kg, po qd for 4 days starting 4 hrs post infection measured on 96 hrs post infection relative to control | ChEMBL. | 25633870 |
| Activity (functional) | = 78 % | Antimalarial activity against Plasmodium berghei ANKA infected in Swiss mouse assessed as suppression of infected RBC at 40 mg/kg, ip bid for 5 days coadministered with ritonavir 10 mg/kg, po | ChEMBL. | 21866890 |
| IC50 (functional) | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 incubated for 3 days by HRP2 detection based ELISA method | ChEMBL. | 22731758 | |
| IC50 (functional) | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 incubated for 3 days by HRP2 detection based ELISA method | ChEMBL. | 22731758 | |
| IC50 (functional) | = 40 nM | Antimicrobial activity against chloroquine-resistant blood stage forms of Plasmodium falciparum Dd2 after 3 days by HRP2-based ELISA | ChEMBL. | 24032981 |
| IC50 (binding) | = 770 nM | Inhibition of Mycobacterium tuberculosis IspC by photometric assay | ChEMBL. | 24032981 |
| IC50 (functional) | = 0.04 uM | Antiplasmodial activity against blood stage forms of multidrug-resistant Plasmodium falciparum Dd2 incubated for 3 days by HRP2 detection based ELISA method | ChEMBL. | 25633870 |
| IC50 (functional) | = 0.29 uM | Antimicrobial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human erythrocytes assessed as inhibition of parasite replication | ChEMBL. | 21866890 |
| IC50 (ADMET) | > 64 uM | Cytotoxicity against human MRC5 cells | ChEMBL. | 21866890 |
| IC50 (ADMET) | > 1000 uM | Cytotoxicity against human HeLa cells | ChEMBL. | 25633870 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | 21866890 |
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: CHEMBL1830118
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.