Detailed information for compound 1380866
Basic information
Technical information
- Name: Unnamed compound
- MW: 575.527 | Formula: C29H36Cl2N4O4
-
H donors: 2
H acceptors: 3
LogP: 3.38
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(C1C2C=CC3(C1C(=O)N(C3C(=O)NC1CCCCC1)CCN1CCCCC1)O2)Nc1ccc(c(c1)Cl)Cl
- InChi: 1S/C29H36Cl2N4O4/c30-20-10-9-19(17-21(20)31)33-26(36)23-22-11-12-29(39-22)24(23)28(38)35(16-15-34-13-5-2-6-14-34)25(29)27(37)32-18-7-3-1-4-8-18/h9-12,17-18,22-25H,1-8,13-16H2,(H,32,37)(H,33,36)
- InChiKey: VKKRJEASMCKVNU-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 | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 % |
| 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 |
|---|---|---|---|---|
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0789 | 0.5803 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0789 | 0.5803 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0228 | 0.0228 |
| Brugia malayi | thymidylate synthase | 0.0222 | 0.1463 | 0.1463 |
| Schistosoma mansoni | dihydrofolate reductase | 0.1338 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0106 | 0.0574 | 0.0574 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0228 | 0.0228 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0082 | 0.0082 |
| Onchocerca volvulus | 0.0222 | 0.1463 | 0.5 | |
| Loa Loa (eye worm) | thymidylate synthase | 0.0222 | 0.1463 | 0.1463 |
| Echinococcus granulosus | dihydrofolate reductase | 0.1338 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.1338 | 1 | 0.5 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.1338 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.1338 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0082 | 0.0082 |
| Brugia malayi | Dihydrofolate reductase | 0.1338 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0789 | 0.5803 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0789 | 0.5803 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0228 | 0.0228 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0106 | 0.0574 | 0.0989 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0222 | 0.1463 | 0.1393 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0222 | 0.1463 | 0.0943 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.1338 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0789 | 0.5803 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.1338 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0228 | 0.0228 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0789 | 0.5803 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0106 | 0.0574 | 0.5 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.1338 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 5.6234 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 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 Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | 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) | 18.526 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) | 20.5962 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) | 20.5962 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors 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 |
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: CHEMBL1509190
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.