Detailed information for compound 13356
Basic information
Technical information
Network
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Synonyms
- imidazole
- glyoxaline
- 116421-26-2
- 288-32-4
- 146117-15-9
- I2399_SIAL
- IMIDAZOLE-RING
- 1,3-Diaza-2,4-cyclopentadiene-
- AIDS-008702
- AIDS008702
- I5513_SIGMA
- 56749_FLUKA
- 1,3-Diazole
- C01589
- 56748_FLUKA
- 1,3-Diaza-2,4-cyclopentadiene
- Formamidine, N,N'-vinylene-
- Glyoxalin
- Imidazol
- Iminazole
- Imutex
- Methanimidamide, N,N'-1,2-ethenediyl-
- Miazole
- NSC60522
- Pyrro[b]monazole
- Usaf ek-4733
- WLN: T5M CNJ
- NCIStruc2_000693
- 56750_FLUKA
- 1H-Imidazole (9CI)
- Imidazole (8CI)
- 68268_FLUKA
- Glyoxaline solution
- Imidazole buffer Solution
- Imidazole solution
- IMD
- ZINC00901039
- 5-23-04-00191 (Beilstein Handbook Reference)
- AI3-24703
- BRN 0103853
- CCRIS 3345
- EINECS 206-019-2
- Glioksal [Polish]
- NSC 51860
- NSC 60522
- Pyrro(b)monazole
- ST5214389
- NCGC00090984-01
- NCIStruc1_001975
- InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5
- I0125_SIGMA
- CHEBI:16069
- Him
- I0250_SIGMA
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | 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
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| E100 (functional) | = 0.0088 M | Enhanced styrene oxide hydrolase activity pH 8.7 | ChEMBL. | 4020834 |
| E100 (functional) | = 0.0088 M | Enhanced styrene oxide hydrolase activity pH 8.7 | ChEMBL. | 4020834 |
| IC50 (binding) | = 0.00067 M | Inhibitory activity against thromboxane A2 synthetase | ChEMBL. | 3930740 |
| IC50 (binding) | = 0.00067 M | Inhibitory activity against thromboxane A2 synthetase | ChEMBL. | 3930740 |
| IC50 (binding) | = 0.004 M | Inhibition of porcine aorta prostacyclin PGI-2 synthase | ChEMBL. | 3930740 |
| IC50 (binding) | = 0.004 M | Inhibition of porcine aorta prostacyclin PGI-2 synthase | ChEMBL. | 3930740 |
| IC50 (binding) | > 0.01 M | Inhibition of ram seminal vesicle Cyclooxygenase | ChEMBL. | 3930740 |
| IC50 (binding) | > 0.01 M | Inhibition of ram seminal vesicle Cyclooxygenase | ChEMBL. | 3930740 |
| IC50 (binding) | > 10000 nM | In vitro CYP3A4 Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 10000 nM | null | BINDINGDB. | No reference |
| IC50 (functional) | > 20 uM | Cytotoxicity against human A549 cells by MTT assay | ChEMBL. | 26684853 |
| IC50 (binding) | = 40 uM | Inhibition of purified mouse inducible nitric oxide synthase catalyzed [14C]-L-citrulline production at a compound concentration of 1 mM in presence of 50 uM L-arginine | ChEMBL. | 10571154 |
| IC50 (binding) | = 40 uM | Inhibition of purified mouse inducible nitric oxide synthase catalyzed [14C]-L-citrulline production at a compound concentration of 1 mM in presence of 50 uM L-arginine | ChEMBL. | 10571154 |
| IC50 (functional) | = 368 uM | Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 by LDH assay | ChEMBL. | 20634079 |
| Inhibition (binding) | = 67.8 % | Inhibition of Thromboxane synthetase at 100 uM | ChEMBL. | 7199089 |
| Inhibition (binding) | = 67.8 % | Inhibition of Thromboxane synthetase at 100 uM | ChEMBL. | 7199089 |
| IZ (functional) | = 0 cm | Antifungal activity against yeast AD1-8u expressing Candida albicans CaCdr1p by agar disk diffusion assay | ChEMBL. | 20739103 |
| IZ (functional) | = 0 cm | Antifungal activity against yeast AD1-8u expressing Candida albicans CaMdr1p by agar disk diffusion assay | ChEMBL. | 20739103 |
| Ki (binding) | = 175 uM | Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline | ChEMBL. | 18477512 |
| Log 1/E100 (binding) | = 2.05 | Enhancement of epoxide hydrolase activity | ChEMBL. | 4020834 |
| logP (ADMET) | = -0.42 | Partition coefficient (logP) | ChEMBL. | 4020834 |
| Max enhancement (binding) | = 5.1 | Maximum enhancement of styrene oxide hydrolase activity was reported at compound concentration of 1e-1M | ChEMBL. | 4020834 |
| pKa | = 6.99 | Dissociation constant of the compound was evaluated | ChEMBL. | 8667357 |
| pKa | = 6.99 | Ionization constant (pKa) | ChEMBL. | 2066976 |
| pKa | = 6.99 | Dissociation constant (pKa, calculated using GNN method) | ChEMBL. | 9435905 |
| pKa (binding) | = 7 | The pKa value of the compound was measured at N15 chemical shift changes due to protonation | ChEMBL. | 8246232 |
| pKa | = 7.14 | pKa value of the compound was determined by 1H NMR spectroscopy | ChEMBL. | No reference |
| Potency (functional) | = 0.1995 um | PUBCHEM_BIOASSAY: MultiTox-Fluor Cytotoxicity Assay - LYMP1-001 - Live Cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.3981 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 33.4915 uM | PubChem BioAssay. qHTS assay for small molecule antagonists of the retinoid-related orphan receptor gamma (ROR-gamma) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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
Bibliographic References
19 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.