Detailed information for compound 1349713
Basic information
Technical information
- Name: Unnamed compound
- MW: 632.703 | Formula: C34H40N4O8
-
H donors: 0
H acceptors: 5
LogP: 2.98
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: COC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C(=CC2)C(=C(N2[C@]1(Cc1ccccc1)/C(=N/CC1CC1)/OC2=O)OC(=O)N(CC)CC)CC
- InChi: 1S/C34H40N4O8/c1-5-22-23-15-16-24-26(29(41)37(28(24)40)19-25(39)44-4)27(23)34(17-20-11-9-8-10-12-20)31(35-18-21-13-14-21)46-33(43)38(34)30(22)45-32(42)36(6-2)7-3/h8-12,15,21,24,26-27H,5-7,13-14,16-19H2,1-4H3/b35-31-/t24-,26-,27+,34+/m1/s1
- InChiKey: FGNHYXQBGHMWAM-TVNAWBKSSA-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 | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| 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 |
|---|---|---|---|---|
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0324 | 0.0324 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3507 | 0.3507 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.4767 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4767 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1205 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1205 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.4767 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.1205 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.1205 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.4767 | 0.4767 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3507 | 0.3507 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.4767 | 0.4767 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4767 | 1 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0324 | 0.0324 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.4767 | 0.4767 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4767 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.1205 | 0.1205 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2034 | 0.3848 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0371 | 0.0371 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.1205 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3507 | 0.3507 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2034 | 0.2034 |
| Brugia malayi | hypothetical protein | 0.003 | 0.1205 | 0.1205 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.4767 | 0.4767 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.4767 | 0.4767 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3507 | 0.3507 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.1205 | 0.5 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2034 | 0.2034 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4767 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0324 | 0.0324 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0324 | 0.0324 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.4767 | 1 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.1205 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.1205 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.4767 | 0.4767 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (ADMET) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.8584 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) | 6.3096 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) | 7.3753 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) | 11.2202 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | 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: CHEMBL1447659
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.