Detailed information for compound 1325064
Basic information
Technical information
- TDR Targets ID: 1325064
- Name: ethyl 4-[3-[2-(1-cyclohexenyl)ethyl]-2,4-diox o1H-quinazoline-7-carbonyl]piperazine-1-carbo xylate
- MW: 454.519 | Formula: C24H30N4O5
-
H donors: 1
H acceptors: 4
LogP: 2.18
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(=O)n(c2=O)CCC1=CCCCC1
- InChi: 1S/C24H30N4O5/c1-2-33-24(32)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(31)28(22(19)30)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,25,31)
- InChiKey: DENBFQYZMMOSOQ-UHFFFAOYSA-N
Network
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Synonyms
- ethyl 4-[3-[2-(1-cyclohexenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylate
- 4-[[3-[2-(1-cyclohexenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester
- 4-[3-[2-(1-cyclohexenyl)ethyl]-2,4-diketo-1H-quinazoline-7-carbonyl]piperazine-1-carboxylic acid ethyl ester
- ethyl 4-[[3-[2-(1-cyclohexenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]carbonyl]piperazine-1-carboxylate
- ethyl 4-{[3-(2-cyclohex-1-en-1-ylethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-7-yl]carbonyl}piperazine-1-carboxylate
- MLS000094707
- SMR000030260
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.297 | 0.1982 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Mycobacterium leprae | Possible oxidoreductase | 0.0055 | 0.1855 | 0.1001 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 0.1236 | 0.1236 |
| Schistosoma mansoni | pol-related | 0.019 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0055 | 0.1855 | 0.071 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.019 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 0.1236 | 0.0004 |
| Entamoeba histolytica | alcohol dehydrogenase, putative | 0.0055 | 0.1855 | 0.071 |
| Toxoplasma gondii | oxidoreductase, aldo/keto reductase family protein | 0.0055 | 0.1855 | 0.071 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0055 | 0.1855 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.019 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0055 | 0.1855 | 0.1855 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.297 | 0.2232 |
| Loa Loa (eye worm) | oxidoreductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.019 | 1 | 1 |
| Schistosoma mansoni | ubiquitin-specific peptidase 8 (C19 family) | 0.0045 | 0.1236 | 0.0004 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0055 | 0.1855 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0055 | 0.1855 | 0.071 |
| Echinococcus granulosus | aldo keto reductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.019 | 1 | 1 |
| Brugia malayi | Ubiquitin carboxyl-terminal hydrolase family protein | 0.0045 | 0.1236 | 0.1236 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0055 | 0.1855 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.1236 | 0.0004 |
| Toxoplasma gondii | aldo-keto reductase | 0.0055 | 0.1855 | 0.071 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0055 | 0.1855 | 0.071 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.1236 | 0.0004 |
| Echinococcus granulosus | aldo keto reductase family 1, member B4 | 0.0055 | 0.1855 | 0.071 |
| Schistosoma mansoni | aldo-keto reductase | 0.019 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.019 | 1 | 1 |
| Leishmania major | aldo/keto reductase, putative,aldo/keto reductase family-like protein | 0.0055 | 0.1855 | 0.071 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Echinococcus granulosus | ubiquitin specific protease 41 | 0.0045 | 0.1236 | 0.0004 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.019 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.019 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0055 | 0.1855 | 0.071 |
| Echinococcus granulosus | voltage gated potassium channel subunit | 0.0055 | 0.1855 | 0.071 |
| Mycobacterium ulcerans | oxidoreductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0135 | 0.6679 | 0.6212 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.019 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.019 | 1 | 1 |
| Echinococcus granulosus | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.1236 | 0.0004 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0135 | 0.6679 | 0.6212 |
| Echinococcus multilocularis | aldo keto reductase | 0.019 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0135 | 0.6679 | 0.633 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.297 | 0.1982 |
| Schistosoma mansoni | potassium channel beta | 0.0055 | 0.1855 | 0.071 |
| Toxoplasma gondii | aldo/keto reductase family oxidoreductase | 0.0055 | 0.1855 | 0.071 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Echinococcus multilocularis | aldo keto reductase | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.019 | 1 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.297 | 0.1982 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | voltage gated potassium channel subunit | 0.0055 | 0.1855 | 0.071 |
| Loa Loa (eye worm) | oxidoreductase | 0.019 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.019 | 1 | 1 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Trypanosoma brucei | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.1236 | 0.0004 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.019 | 1 | 1 |
| Mycobacterium tuberculosis | Conserved protein | 0.0055 | 0.1855 | 0.1001 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.019 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.1236 | 0.0004 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | alcohol dehydrogenase, putative | 0.0055 | 0.1855 | 0.071 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Leishmania major | ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative | 0.0045 | 0.1236 | 0.0004 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Entamoeba histolytica | aldose reductase, putative | 0.019 | 1 | 1 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Echinococcus multilocularis | ubiquitin specific protease 41 | 0.0045 | 0.1236 | 0.0004 |
| Schistosoma mansoni | aldo-keto reductase | 0.019 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0055 | 0.1855 | 0.071 |
| Echinococcus granulosus | aldo keto reductase | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Entamoeba histolytica | ubiquitin carboxyl-terminal hydrolase domain containing protein | 0.0045 | 0.1236 | 0.0004 |
| Echinococcus multilocularis | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.1236 | 0.0004 |
| Trypanosoma brucei | aldo/keto reductase, putative | 0.0055 | 0.1855 | 0.071 |
| Giardia lamblia | Aldose reductase | 0.019 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.019 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0055 | 0.1855 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.019 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0055 | 0.1855 | 0.071 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.297 | 0.1982 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.1232 | 0.1232 |
| Onchocerca volvulus | 0.019 | 1 | 1 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.019 | 1 | 1 |
| Echinococcus granulosus | Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.1236 | 0.0004 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.1236 | 0.0004 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.1232 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.1236 | 0.0004 |
| Loa Loa (eye worm) | oxidoreductase | 0.019 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.019 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.019 | 1 | 1 |
| Entamoeba histolytica | alcohol dehydrogenase, putative | 0.0055 | 0.1855 | 0.071 |
| Schistosoma mansoni | ubiquitin-specific peptidase 2 (C19 family) | 0.0045 | 0.1236 | 0.0004 |
| Giardia lamblia | Aldose reductase | 0.019 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.019 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0055 | 0.1855 | 0.1855 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.019 | 1 | 1 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0055 | 0.1855 | 0.1855 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.1232 | 0.1232 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.4654 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) | = 6.3096 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) | 7.3753 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) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | 23.1093 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (binding) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | 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: CHEMBL1470439
Bibliographic References
No literature references available for this target.
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