Detailed information for compound 1875431
Basic information
Technical information
- TDR Targets ID: 1875431
- Name: 2-(2-methylphenyl)-3-[(2-nitrophenyl)methylid eneamino]quinazolin-4-one
- MW: 384.387 | Formula: C22H16N4O3
-
H donors: 0
H acceptors: 3
LogP: 4.36
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1ccccc1/C=N/n1c(nc2c(c1=O)cccc2)c1ccccc1C
- InChi: 1S/C22H16N4O3/c1-15-8-2-4-10-17(15)21-24-19-12-6-5-11-18(19)22(27)25(21)23-14-16-9-3-7-13-20(16)26(28)29/h2-14H,1H3/b23-14+
- InChiKey: RMFXCSXURBKJBM-OEAKJJBVSA-N
Network
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Synonyms
- 2-(2-methylphenyl)-3-[(2-nitrophenyl)methyleneamino]quinazolin-4-one
- 2-(2-methylphenyl)-3-[(2-nitrophenyl)methyleneamino]-4-quinazolinone
- 2-(2-methylphenyl)-3-[(2-nitrobenzylidene)amino]quinazolin-4-one
- Oprea1_204693
- 2-(2-methylphenyl)-3-[(2-nitrobenzylidene)amino]-4(3H)-quinazolinone
- MLS000570834
- SMR000187257
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Starlite/ChEMBL | No references |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | 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 |
|---|---|---|---|---|
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1003 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.0866 | 0.1831 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.1841 | 1 |
| Onchocerca volvulus | CoRest homolog | 0.0318 | 0.8976 | 1 |
| Mycobacterium ulcerans | phosphopantetheinyl transferase, PptII | 0.0028 | 0.0525 | 0.111 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.389 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.389 |
| Echinococcus multilocularis | L aminoadipate semialdehyde | 0.01 | 0.2631 | 0.5299 |
| Loa Loa (eye worm) | hypothetical protein | 0.0309 | 0.8712 | 0.967 |
| Loa Loa (eye worm) | hypothetical protein | 0.0318 | 0.8976 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1003 | 0.363 |
| Mycobacterium tuberculosis | holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie | 0.0028 | 0.0525 | 0.111 |
| Plasmodium falciparum | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.0525 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | 4'-phosphopantetheinyl transferase | 0.0028 | 0.0525 | 0.5238 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.6997 |
| Treponema pallidum | 4'-phosphopantetheinyl transferase | 0.0028 | 0.0525 | 0.0525 |
| Echinococcus granulosus | L aminoadipate semialdehyde | 0.01 | 0.2631 | 0.5299 |
| Mycobacterium tuberculosis | Probable fructose-bisphosphate aldolase Fba | 0.0172 | 0.4732 | 1 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.4965 | 1 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.1003 | 0.202 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.1003 | 0.1003 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.6997 |
| Plasmodium vivax | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.0525 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.4965 | 0.497 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1003 | 0.5 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.1003 | 0.5 |
| Mycobacterium ulcerans | fructose-bisphosphate aldolase | 0.0172 | 0.4732 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Brugia malayi | aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase | 0.01 | 0.2631 | 0.2112 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.4965 | 0.5139 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.1003 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.4965 | 0.497 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.1003 | 0.363 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.1841 | 0.3708 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.1003 | 0.1003 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.1003 | 0.3811 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 0.2631 | 0.2042 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.4965 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.1003 | 0.202 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.1003 | 0.3811 |
| Treponema pallidum | fructose-bisphosphate aldolase | 0.0353 | 1 | 1 |
| Brugia malayi | Myb-like DNA-binding domain containing protein | 0.0309 | 0.8712 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.1003 | 0.1003 |
| Schistosoma mansoni | aminoadipate-semialdehyde dehydrogenase | 0.01 | 0.2631 | 1 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.4965 | 1 |
| Chlamydia trachomatis | holo [acyl-carrier protein] synthase | 0.0028 | 0.0525 | 0.5 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Entamoeba histolytica | fructose-1,6-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0866 | 0.1831 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.389 |
| Mycobacterium ulcerans | 4'-phosphopantetheinyl transferase | 0.0028 | 0.0525 | 0.111 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.1003 | 0.0504 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.1841 | 1 |
| Mycobacterium leprae | Probable fructose bisphosphate aldolase Fba | 0.0172 | 0.4732 | 1 |
| Trichomonas vaginalis | fructose-bisphosphate aldolase, putative | 0.0353 | 1 | 1 |
| Giardia lamblia | Fructose-bisphosphate aldolase | 0.0353 | 1 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1841 | 0.389 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.1003 | 0.2119 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0028 | 0.0525 | 0.111 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.1841 | 0.3708 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.3981 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 1.9953 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) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.6964 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) | = 4.4563 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ] | ChEMBL. | No reference |
| Potency (binding) | 12.5893 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 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 (binding) | = 15.8489 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) | 20.5962 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) | = 22.3872 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) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Coupling assay counterscreen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | = 100 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ] | 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: CHEMBL3199045
Bibliographic References
No literature references available for this target.
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