Detailed information for compound 1354210
Basic information
Technical information
- TDR Targets ID: 1354210
- Name: N-(3-ethoxypropyl)-2-phenylquinazolin-4-amine hydrochloride
- MW: 343.85 | Formula: C19H22ClN3O
-
H donors: 1
H acceptors: 2
LogP: 4.9
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCOCCCNc1nc(nc2c1cccc2)c1ccccc1.Cl
- InChi: 1S/C19H21N3O.ClH/c1-2-23-14-8-13-20-19-16-11-6-7-12-17(16)21-18(22-19)15-9-4-3-5-10-15;/h3-7,9-12H,2,8,13-14H2,1H3,(H,20,21,22);1H
- InChiKey: MQZKQPXBUVIIBX-UHFFFAOYSA-N
Network
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Synonyms
- N-(3-ethoxypropyl)-2-phenyl-quinazolin-4-amine hydrochloride
- N-(3-ethoxypropyl)-2-phenyl-4-quinazolinamine hydrochloride
- 3-ethoxypropyl-(2-phenylquinazolin-4-yl)amine hydrochloride
- ST5324914
- (3-Ethoxy-propyl)-(2-phenyl-quinazolin-4-yl)-amine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | acid phosphatase 1, soluble | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | glucosidase, beta, acid | 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 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Mycobacterium tuberculosis | Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) | acid phosphatase 1, soluble | 112 aa | 107 aa | 24.3 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.3077 | 0.2875 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 1 | 1 |
| Mycobacterium ulcerans | phosphotyrosine protein phosphatase PtpA | 0.0226 | 0.645 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.3077 | 0.2875 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Loa Loa (eye worm) | phosphotyrosine protein phosphatase | 0.0226 | 0.645 | 0.6347 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.6028 | 0.6028 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Mycobacterium tuberculosis | Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) | 0.0156 | 0.3576 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.007 | 0 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.5573 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.3077 | 0.2875 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.5573 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.6028 | 0.6028 |
| Onchocerca volvulus | 0.0226 | 0.645 | 1 | |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Echinococcus granulosus | geminin | 0.0205 | 0.5573 | 1 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0226 | 0.645 | 0.5 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Brugia malayi | Low molecular weight phosphotyrosine protein phosphatase containing protein | 0.0226 | 0.645 | 0.6347 |
| Giardia lamblia | Low molecular weight protein-tyrosine-phosphatase | 0.0226 | 0.645 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0205 | 0.5573 | 0.5573 |
| Trypanosoma brucei | low molecular weight protein tyrosine phosphatase, putative | 0.007 | 0 | 0.5 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0226 | 0.645 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.007 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.5573 | 1 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.645 | 0.645 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.007 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 12.3 uM | PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 21.1 uM | PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.5733 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) | 7.9433 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10.0673 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] | ChEMBL. | No reference |
| Potency (functional) | = 10.0673 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 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) | 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) | 29.081 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) | 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) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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) | 100 uM | PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] | 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: CHEMBL1439608
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.