Detailed information for compound 1370492
Basic information
Technical information
- TDR Targets ID: 1370492
- Name: 2-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)pipe razin-1-yl]quinoline
- MW: 386.513 | Formula: C23H22N4S
-
H donors: 0
H acceptors: 2
LogP: 5.33
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1nc2ccccc2c(c1)N1CCN(CC1)c1scc(n1)c1ccccc1
- InChi: 1S/C23H22N4S/c1-17-15-22(19-9-5-6-10-20(19)24-17)26-11-13-27(14-12-26)23-25-21(16-28-23)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3
- InChiKey: HTZQTFJZCQZKBO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-methyl-4-[4-(4-phenylthiazol-2-yl)piperazin-1-yl]quinoline
- 2-methyl-4-[4-(4-phenyl-2-thiazolyl)-1-piperazinyl]quinoline
- 2-methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]quinoline
- MLS000664665
- SMR000296383
- ST5430499
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | acid phosphatase 1, soluble | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| 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 % |
| 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.0148 | 0.0549 |
| Giardia lamblia | Low molecular weight protein-tyrosine-phosphatase | 0.0226 | 0.2606 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0134 | 0.183 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.007 | 0.0705 | 0.2309 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.0148 | 0.0015 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.0148 | 0.0148 |
| Mycobacterium ulcerans | phosphotyrosine protein phosphatase PtpA | 0.0226 | 0.2606 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0006 | 0.0423 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.0148 | 0.0015 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.0148 | 0.0015 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0006 | 0.00000000046184 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0134 | 0.0134 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0134 | 0.0134 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.0148 | 0.0549 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0134 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.007 | 0.0705 | 1 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.007 | 0.0705 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0134 | 0.0492 |
| Trypanosoma brucei | low molecular weight protein tyrosine phosphatase, putative | 0.007 | 0.0705 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.0148 | 0.0015 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.0148 | 0.2043 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.007 | 0.0705 | 1 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.0148 | 0.006 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.0148 | 0.0015 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0006 | 0.0022 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.0148 | 0.0261 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.0148 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0134 | 0.183 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.0148 | 0.006 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.0148 | 0.006 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.0148 | 0.006 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Onchocerca volvulus | 0.0226 | 0.2606 | 0.5 | |
| Mycobacterium tuberculosis | Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) | 0.0156 | 0.1759 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.0148 | 0.0148 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.0148 | 0.0549 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 1 | 1 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0134 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.0148 | 1 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0134 | 0.8998 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0006 | 0.0006 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Loa Loa (eye worm) | phosphotyrosine protein phosphatase | 0.0226 | 0.2606 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0006 | 0.0381 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.007 | 0.0705 | 0.2309 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.0148 | 0.0015 |
| Brugia malayi | Low molecular weight phosphotyrosine protein phosphatase containing protein | 0.0226 | 0.2606 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0134 | 0.0513 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.0148 | 1 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.0148 | 0.0261 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.0148 | 0.006 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0226 | 0.2606 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.0148 | 0.006 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.0148 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0134 | 0.5 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.0148 | 0.057 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 0.0148 | 0.006 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 9.27 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) | 80 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) | = 0.0282 um | PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | 7.0795 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) | = 8.9125 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) | 11.6891 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) | 12.5893 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | 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) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | ChEMBL. | No reference |
| Potency (functional) | 42.2841 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] | 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 |
| Potency (functional) | 562.3413 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1500912
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.