Detailed information for compound 1451315
Basic information
Technical information
- Name: Unnamed compound
- MW: 385.801 | Formula: C19H16ClN3O4
-
H donors: 3
H acceptors: 4
LogP: 3.63
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(c2c1cccc2)O
- InChi: 1S/C19H16ClN3O4/c1-2-23-14-10-6-4-8-12(14)16(24)15(19(23)27)18(26)22-21-17(25)11-7-3-5-9-13(11)20/h3-10,24H,2H2,1H3,(H,21,25)(H,22,26)
- InChiKey: VGEMDDJFIFVZLI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | 0.0066 | 0.2602 | 0.1698 |
| Loa Loa (eye worm) | hypothetical protein | 0.0066 | 0.2602 | 0.2252 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.005 | 0.1789 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0067 | 0.27 | 0.2355 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0066 | 0.2602 | 0.8916 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 0.27 | 0.1905 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0066 | 0.2602 | 0.8916 |
| Schistosoma mansoni | hypothetical protein | 0.0066 | 0.2602 | 0.1698 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.005 | 0.1789 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0207 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0067 | 0.27 | 1 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.005 | 0.1789 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0142 | 0.6576 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 0.27 | 0.1905 |
| Loa Loa (eye worm) | hypothetical protein | 0.0142 | 0.6576 | 0.6414 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.005 | 0.1789 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 0.27 | 0.1905 |
| Brugia malayi | hypothetical protein | 0.0024 | 0.0452 | 0.0452 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0066 | 0.2602 | 0.8916 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0067 | 0.27 | 0.2355 |
| Brugia malayi | RNA binding protein | 0.0067 | 0.27 | 0.27 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0066 | 0.2602 | 0.8916 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 0.27 | 0.1905 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.005 | 0.1789 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0066 | 0.2602 | 0.8916 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0067 | 0.27 | 0.27 |
| Brugia malayi | Isocitrate dehydrogenase | 0.005 | 0.1789 | 0.1789 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0142 | 0.6576 | 0.6576 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.005 | 0.1789 | 1 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0066 | 0.2602 | 0.2602 |
| Schistosoma mansoni | hypothetical protein | 0.0066 | 0.2602 | 0.1698 |
| Echinococcus granulosus | GPCR family 2 | 0.0066 | 0.2602 | 0.8916 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0066 | 0.2602 | 0.2252 |
| Schistosoma mansoni | hypothetical protein | 0.0066 | 0.2602 | 0.1698 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.005 | 0.1789 | 0.14 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.005 | 0.1789 | 1 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0066 | 0.2602 | 0.2602 |
| Brugia malayi | isocitrate dehydrogenase | 0.005 | 0.1789 | 0.1789 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0067 | 0.27 | 0.2355 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.005 | 0.1789 | 1 |
| Brugia malayi | TAR-binding protein | 0.0067 | 0.27 | 0.27 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0207 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.005 | 0.1789 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0067 | 0.27 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0067 | 0.27 | 0.1905 |
| Loa Loa (eye worm) | hypothetical protein | 0.0207 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.005 | 0.1789 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.2 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 89.1251 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) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | 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: CHEMBL1583171
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.