Detailed information for compound 1324288
Basic information
Technical information
- TDR Targets ID: 1324288
- Name: N,N-dimethyl-4-[4-(pyridin-3-ylmethylamino)qu inazolin-6-yl]benzamide
- MW: 383.446 | Formula: C23H21N5O
-
H donors: 1
H acceptors: 4
LogP: 3.37
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CN(C(=O)c1ccc(cc1)c1ccc2c(c1)c(ncn2)NCc1cccnc1)C
- InChi: 1S/C23H21N5O/c1-28(2)23(29)18-7-5-17(6-8-18)19-9-10-21-20(12-19)22(27-15-26-21)25-14-16-4-3-11-24-13-16/h3-13,15H,14H2,1-2H3,(H,25,26,27)
- InChiKey: QYQAMHSXJSIXIJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N,N-dimethyl-4-[4-(3-pyridylmethylamino)quinazolin-6-yl]benzamide
- N,N-dimethyl-4-[4-(3-pyridylmethylamino)-6-quinazolinyl]benzamide
- NCGC00012602
- PCOP-879944
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Bacillus anthracis | Anthrax lethal factor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0036 | 0.3268 | 0.3268 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 1 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 1 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 1 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0036 | 0.3268 | 0.3268 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 1 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 1 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 1 | 0.5 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 1 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 1 | 1 |
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-cyp2d6 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) | = 1.584893192 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) | = 3.16227766 uM | 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) | = 15.84893192 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) | = 1.2589 um | PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (ADMET) | = 1.5849 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 1.5849 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 (ADMET) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (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: CHEMBL1454855
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.