Detailed information for compound 1860449
Basic information
Technical information
- Name: Unnamed compound
- MW: 347.799 | Formula: C16H18ClN5O2
-
H donors: 1
H acceptors: 4
LogP: 2.97
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCO/C(=C/1\C(=Nc2n(C1c1ccccc1Cl)nnn2)C)/O
- InChi: 1S/C16H18ClN5O2/c1-3-4-9-24-15(23)13-10(2)18-16-19-20-21-22(16)14(13)11-7-5-6-8-12(11)17/h5-8,14,23H,3-4,9H2,1-2H3/b15-13+
- InChiKey: JNJLIVHWDXIUFQ-FYWRMAATSA-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 | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2706 | 0.3537 |
| Onchocerca volvulus | 0.0033 | 0.2706 | 0.5 | |
| Onchocerca volvulus | 0.0033 | 0.2706 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.2599 | 0.3397 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2706 | 0.2491 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2706 | 0.3537 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0287 | 0.0375 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4242 | 0.5545 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7651 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2706 | 0.3537 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7651 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2706 | 0.2491 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2706 | 0.3537 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2706 | 0.3537 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2706 | 0.2491 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4242 | 0.5545 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0287 | 0.0375 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7651 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2706 | 0.2491 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2706 | 0.2491 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0287 | 0.0375 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0287 | 0.0375 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2706 | 0.2491 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2706 | 0.2491 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4242 | 0.4073 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2706 | 0.2491 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7651 | 1 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2706 | 0.2491 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.4467 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | 25.929 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) | 31.6228 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) | 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 (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | 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: CHEMBL3195149
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.