Detailed information for compound 1446716
Basic information
Technical information
- Name: Unnamed compound
- MW: 389.834 | Formula: C22H16ClN3O2
-
H donors: 1
H acceptors: 2
LogP: 5.42
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)c1ccc2c(c1)c(ncn2)NCc1ccc2c(c1)OCO2
- InChi: 1S/C22H16ClN3O2/c23-17-3-1-2-15(9-17)16-5-6-19-18(10-16)22(26-12-25-19)24-11-14-4-7-20-21(8-14)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)
- InChiKey: YPDGRDKWNKBYTA-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 |
|---|---|---|---|
| Homo sapiens | CDC-like kinase 4 | Starlite/ChEMBL | No references |
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0073 | 0.0009 | 0.5 |
| Schistosoma mansoni | leukotriene A4 hydrolase (M01 family) | 0.0722 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0073 | 0.0009 | 0.0009 |
| Echinococcus multilocularis | leukotriene A 4 hydrolase | 0.0722 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0073 | 0.0009 | 0.5 |
| Leishmania major | protein kinase, putative | 0.0073 | 0.0009 | 0.5 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0073 | 0.0009 | 0.5 |
| Leishmania major | protein kinase, putative | 0.0073 | 0.0009 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0073 | 0.0009 | 0.5 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0073 | 0.0009 | 0.0009 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0073 | 0.0009 | 0.0009 |
| Brugia malayi | hypothetical protein | 0.0332 | 0.3994 | 1 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0073 | 0.0009 | 0.5 |
| Loa Loa (eye worm) | leukotriene A4 hydrolase | 0.0722 | 1 | 1 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0073 | 0.0009 | 0.5 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0073 | 0.0009 | 0.5 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0073 | 0.0009 | 0.5 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0073 | 0.0009 | 0.5 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0278 | 0.3163 | 0.5 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0073 | 0.0009 | 0.5 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0073 | 0.0009 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.631 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 1.4716 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 6.5733 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ] | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1379, AID1770, AID1983, AID1997, AID2710, AID488872, AID488883, AID488887, AID493206, AID504421, AID504424, AID504427, AID504428, AID504429, AID504430] | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1592581
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.