Detailed information for compound 1263911
Basic information
Technical information
- TDR Targets ID: 1263911
- Name: 4-(bis(2-hydroxyethyl)amino)-1-(3-fluoropheny l)-1-phenylbut-2-yn-1-ol hydrochloride
- MW: 379.853 | Formula: C20H23ClFNO3
-
H donors: 3
H acceptors: 3
LogP: 2.35
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: OCCN(CC#CC(c1cccc(c1)F)(c1ccccc1)O)CCO.Cl
- InChi: 1S/C20H22FNO3.ClH/c21-19-9-4-8-18(16-19)20(25,17-6-2-1-3-7-17)10-5-11-22(12-14-23)13-15-24;/h1-4,6-9,16,23-25H,11-15H2;1H
- InChiKey: LDLUPRXOUQGWQT-UHFFFAOYSA-N
Network
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Synonyms
- 4-(bis(2-hydroxyethyl)amino)-1-(3-fluorophenyl)-1-phenyl-but-2-yn-1-ol hydrochloride
- 4-[Bis-(2-hydroxy-ethyl)-amino]-1-(3-fluoro-phenyl)-1-phenyl-but-2-yn-1-ol
- MLS000767194
- SMR000429444
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | Werner syndrome, RecQ helicase-like | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.002 | 0.0864 | 0.3012 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0015 | 0.0622 | 0.2328 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0025 | 0.1209 | 0.3834 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.0051 | 0.2737 | 0.2498 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0622 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0015 | 0.0622 | 0.2272 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-B | 0.0051 | 0.2737 | 1 |
| Giardia lamblia | Histone acetyltransferase GCN5 | 0.0047 | 0.2485 | 1 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0175 | 1 | 1 |
| Trichomonas vaginalis | bromodomain-containing protein, putative | 0.0051 | 0.2737 | 1 |
| Plasmodium vivax | histone acetyltransferase GCN5, putative | 0.0051 | 0.2737 | 1 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.017 | 0.9711 | 1 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0012 | 0.0415 | 0.0347 |
| Toxoplasma gondii | histone lysine acetyltransferase GCN5-A | 0.0051 | 0.2737 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0415 | 0.1293 |
| Echinococcus granulosus | bloom syndrome protein | 0.0029 | 0.1415 | 0.1076 |
| Loa Loa (eye worm) | RecQ helicase | 0.0029 | 0.1415 | 0.1355 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0415 | 0.0347 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.8289 | 0.8277 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0006 | 0.007 | 0.5 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0029 | 0.1415 | 0.5172 |
| Plasmodium falciparum | histone acetyltransferase GCN5 | 0.0047 | 0.2485 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0012 | 0.0415 | 0.0347 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0415 | 0.1293 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0622 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0019 | 0.085 | 0.2925 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0029 | 0.1415 | 0.1044 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0622 | 1 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0023 | 0.1057 | 0.0994 |
| Entamoeba histolytica | acetyltransferase, GNAT family | 0.0047 | 0.2485 | 1 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0029 | 0.1415 | 0.1044 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0012 | 0.0415 | 0.0347 |
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0175 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0029 | 0.1415 | 0.5172 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0006 | 0.007 | 0.0056 |
| Trichomonas vaginalis | cat eye syndrome critical region protein 2, cscr2, putative | 0.0051 | 0.2737 | 1 |
| Loa Loa (eye worm) | acetyltransferase | 0.0175 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.5481 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) | 3.9811 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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 |
| Potency (functional) | 100 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
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1362644
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.