Detailed information for compound 1350187
Basic information
Technical information
- TDR Targets ID: 1350187
- Name: 2-[2-(dimethylaminomethyl)phenyl]-N-piperidin -4-ylquinazolin-4-amine
- MW: 361.483 | Formula: C22H27N5
-
H donors: 2
H acceptors: 2
LogP: 3.48
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1ccccc1c1nc(NC2CCNCC2)c2c(n1)cccc2)C
- InChi: 1S/C22H27N5/c1-27(2)15-16-7-3-4-8-18(16)21-25-20-10-6-5-9-19(20)22(26-21)24-17-11-13-23-14-12-17/h3-10,17,23H,11-15H2,1-2H3,(H,24,25,26)
- InChiKey: SGJYBSQIPRDVGJ-UHFFFAOYSA-N
Network
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Synonyms
- 2-[2-(dimethylaminomethyl)phenyl]-N-(4-piperidyl)quinazolin-4-amine
- 2-[2-(dimethylaminomethyl)phenyl]-N-(4-piperidinyl)-4-quinazolinamine
- [2-[2-(dimethylaminomethyl)phenyl]quinazolin-4-yl]-(4-piperidyl)amine
- 2-[2-(dimethylaminomethyl)phenyl]-N-piperidin-4-yl-quinazolin-4-amine
- NCGC00011768
- PCOP-609470
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) kappa | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | polk-prov protein | 0.0038 | 0.667 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0038 | 0.667 | 0.653 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.5297 | 1 |
| Echinococcus multilocularis | dna polymerase kappa | 0.005 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0033 | 0.5297 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Onchocerca volvulus | 0.0033 | 0.5297 | 0.5 | |
| Onchocerca volvulus | 0.0033 | 0.5297 | 0.5 | |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0025 | 0.333 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.1129 | 0.1157 |
| Echinococcus multilocularis | dna polymerase eta | 0.0017 | 0.1129 | 0.052 |
| Brugia malayi | cytoplasmic intermediate filament protein | 0.0017 | 0.112 | 0.1143 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0042 | 0.7799 | 0.7706 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.5297 | 0.7809 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0478 | 0.0117 |
| Toxoplasma gondii | BRCA1 C Terminus (BRCT) domain-containing protein | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.5297 | 0.7809 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0017 | 0.1129 | 0.1157 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0017 | 0.1129 | 0.0756 |
| Trypanosoma brucei | unspecified product | 0.0042 | 0.7799 | 0.7706 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.5297 | 0.7809 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0038 | 0.667 | 0.653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.667 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0017 | 0.1129 | 0.0756 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.1487 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.1487 |
| Echinococcus multilocularis | terminal deoxycytidyl transferase rev1 | 0.0017 | 0.1129 | 0.052 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.005 | 1 | 1 |
| Echinococcus granulosus | terminal deoxycytidyl transferase rev1 | 0.0017 | 0.1129 | 0.052 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.005 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0025 | 0.333 | 0.3049 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0642 | 0.038 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.5297 | 0.4974 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.005 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.005 | 1 | 0.5 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.5297 | 0.4974 |
| Echinococcus granulosus | lamin | 0.0033 | 0.5297 | 0.4974 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.112 | 0.1143 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.5297 | 0.4974 |
| Giardia lamblia | DINP protein human, muc B family | 0.0025 | 0.333 | 0.5 |
| Schistosoma mansoni | lamin | 0.0033 | 0.5297 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0017 | 0.1129 | 0.2478 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0017 | 0.1129 | 0.1157 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.5297 | 0.7809 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.5132 | 0.7546 |
| Loa Loa (eye worm) | ImpB/MucB/SamB family protein | 0.0017 | 0.1129 | 0.1157 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.5297 | 0.7809 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0478 | 0.0117 |
| Leishmania major | DNA polymerase kappa, putative | 0.0025 | 0.333 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0025 | 0.333 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.5297 | 0.4974 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.1487 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.5297 | 0.4974 |
| Echinococcus granulosus | dna polymerase eta | 0.0017 | 0.1129 | 0.052 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0017 | 0.1129 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 19.95262315 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 25.11886432 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | ChEMBL. | No reference |
| Potency (ADMET) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 19.9526 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) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) | 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: CHEMBL1489446
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.