Detailed information for compound 1323991
Basic information
Technical information
- Name: Unnamed compound
- MW: 527.076 | Formula: C26H24ClFN4OS2
-
H donors: 0
H acceptors: 3
LogP: 6.67
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: CN(CCCN(C(=O)c1cc(nc2c1cccc2)c1cccs1)c1nc2c(s1)cccc2F)C.Cl
- InChi: 1S/C26H23FN4OS2.ClH/c1-30(2)13-7-14-31(26-29-24-19(27)9-5-11-23(24)34-26)25(32)18-16-21(22-12-6-15-33-22)28-20-10-4-3-8-17(18)20;/h3-6,8-12,15-16H,7,13-14H2,1-2H3;1H
- InChiKey: ZPODCPRZYGQEEL-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 | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4591 | 0.4591 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4591 | 0.4591 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0002 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1767 | 0.1767 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4591 | 0.4591 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.0002 | 0.0005 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3289 | 0.3289 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0002 | 0.5 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4591 | 0.4591 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.0002 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4591 | 0.4591 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4591 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.0002 | 0.5 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.0002 | 0.5 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.0002 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4591 | 0.4591 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3289 | 0.3289 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.0002 | 0.5 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0002 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.1767 | 0.3848 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0002 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3289 | 0.3289 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0002 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1767 | 0.1767 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.5 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0005 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4591 | 1 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.0002 | 0.0002 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3289 | 0.3289 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 10.4179 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) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 16.5113 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) | 17.7828 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | 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: CHEMBL1438540
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.