Detailed information for compound 1400722
Basic information
Technical information
- Name: Unnamed compound
- MW: 515.597 | Formula: C31H33NO6
-
H donors: 0
H acceptors: 2
LogP: 4.88
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: CCN(C(=O)CC(c1c(OC)cc(c2c1oc(=O)cc2c1ccccc1)OC)c1ccc(cc1)OC)CC
- InChi: 1S/C31H33NO6/c1-6-32(7-2)27(33)17-23(21-13-15-22(35-3)16-14-21)29-25(36-4)19-26(37-5)30-24(18-28(34)38-31(29)30)20-11-9-8-10-12-20/h8-16,18-19,23H,6-7,17H2,1-5H3
- InChiKey: PPQIBLVYRYCCSM-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 | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | tyrosyl-DNA phosphodiesterase 1 | 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 | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.5202 | 1 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.105 | 0.105 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.105 | 0.1738 |
| Echinococcus granulosus | transcription factor Dp 1 | 0.0046 | 0.2703 | 0.5196 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0177 | 1 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.105 | 0.105 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.105 | 0.2019 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0177 | 0.0177 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.105 | 0.5 |
| Loa Loa (eye worm) | tyrosyl-DNA phosphodiesterase | 0.008 | 0.5202 | 0.5202 |
| Trypanosoma brucei | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.5202 | 1 |
| Trypanosoma cruzi | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.5202 | 1 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.105 | 0.2019 |
| Entamoeba histolytica | tyrosyl-DNA phosphodiesterase, putative | 0.008 | 0.5202 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.105 | 0.1794 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.105 | 0.5 |
| Echinococcus multilocularis | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.5202 | 1 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 0.105 | 0.105 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.105 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.105 | 0.5 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.105 | 0.5 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.105 | 0.2019 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.105 | 0.2019 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.105 | 0.2019 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0177 | 0.0381 |
| Echinococcus multilocularis | transcription factor Dp 1 | 0.0046 | 0.2703 | 0.5196 |
| Brugia malayi | Tyrosyl-DNA phosphodiesterase family protein | 0.008 | 0.5202 | 0.5202 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.105 | 0.2019 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.105 | 0.2019 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0177 | 0.0068 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.105 | 1 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.105 | 0.105 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.105 | 0.105 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.105 | 0.5 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.105 | 0.2019 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.105 | 0.105 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0142 | 0.0274 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0177 | 0.0177 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.105 | 0.5 |
| Leishmania major | tyrosyl-DNA phosphodiesterase 1 | 0.008 | 0.5202 | 1 |
| Schistosoma mansoni | tyrosyl-DNA phosphodiesterase | 0.008 | 0.5202 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0012 | 0.0177 | 0.5 |
| Trypanosoma cruzi | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.5202 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0177 | 0.034 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.2387 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1) - Round 2 Cherry Picks. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2367, AID593, AID594] | ChEMBL. | No reference |
| Potency (binding) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | 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) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | 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) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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) | = 39.8107 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) | 56.2341 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) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | 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
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1522581
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.