Detailed information for compound 584585
Basic information
Technical information
- TDR Targets ID: 584585
- Name: 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-y l)pyridine-3-carboxylic acid
- MW: 261.276 | Formula: C13H15N3O3
-
H donors: 2
H acceptors: 4
LogP: 1.21
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C
- InChi: 1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
- InChiKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid
- 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
- 2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinic acid
- imazapyr
- 2-(4-isopropyl-5-keto-4-methyl-1H-imidazol-2-yl)nicotinic acid
- 108224-78-8
- 81334-34-1
- 94795-74-1
- CBDivE_005644
- 3-Pyridinecarboxylic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-
- AIDS-179825
- PS2016_SUPELCO
- NCGC00160495-01
- AIDS179825
- NCGC00160495-02
- ChemDiv3_000415
- (+-)-Imazapyr
- 2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid
- 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid
- 3-Pyridinecarboxylic acid, 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-
- AC 243,997
- Arsenal 250A
- BRN 5442754
- Caswell No. 003F
- EPA Pesticide Chemical Code 128821
- HSDB 6676
- Imazapyr [ANSI:BSI:ISO]
- EU-0067726
- IFLab1_000189
- 37877_RIEDEL
- BB_SC-4059
- IDI1_008408
- 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Raphanus raphanistrum | Acetolactate synthase | Starlite/ChEMBL | References |
| Homo sapiens | androgen receptor | 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 |
|---|---|---|---|---|---|
| Onchocerca volvulus | UPF0553 protein C9orf64 homolog | Acetolactate synthase | 604 aa | 534 aa | 25.3 % |
| Candida albicans | putative indole-3-pyruvate decarboxylase | Acetolactate synthase | 604 aa | 529 aa | 22.3 % |
| Candida albicans | putative indole-3-pyruvate decarboxylase | Acetolactate synthase | 604 aa | 529 aa | 22.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | acetolactate synthase 1 catalytic subunit | 0.0133 | 1 | 1 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0076 | 0.4798 | 0.5 |
| Mycobacterium tuberculosis | Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) | 0.0133 | 1 | 1 |
| Trypanosoma cruzi | phosphonopyruvate decarboxylase, putative | 0.0043 | 0.1769 | 0.5 |
| Trypanosoma cruzi | phosphonopyruvate decarboxylase, putative | 0.0043 | 0.1769 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0133 | 1 | 1 |
| Mycobacterium leprae | Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) | 0.0133 | 1 | 1 |
| Trypanosoma brucei | phosphonopyruvate decarboxylase-like protein, putative | 0.0043 | 0.1769 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0043 | 0.1769 | 0.1769 |
| Schistosoma mansoni | acetolactate synthase | 0.0114 | 0.8231 | 0.5 |
| Mycobacterium tuberculosis | Probable oxalyl-CoA decarboxylase OxcA | 0.0133 | 1 | 1 |
| Mycobacterium ulcerans | acetolactate synthase | 0.0076 | 0.4798 | 0.4798 |
| Trypanosoma brucei | phosphonopyruvate decarboxylase-like protein, putative | 0.0043 | 0.1769 | 0.5 |
| Schistosoma mansoni | acetolactate synthase | 0.0114 | 0.8231 | 0.5 |
| Mycobacterium ulcerans | acetolactate synthase large subunit IlvB | 0.0076 | 0.4798 | 0.4798 |
| Mycobacterium ulcerans | putative oxalyl-CoA decarboxylase | 0.0133 | 1 | 1 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0076 | 0.4798 | 0.5 |
| Loa Loa (eye worm) | ILVBL protein | 0.008 | 0.5202 | 1 |
| Mycobacterium ulcerans | pyruvate or indole-3-pyruvate decarboxylase Pdc | 0.0076 | 0.4798 | 0.4798 |
| Leishmania major | putative pyruvate/indole-pyruvate carboxylase, putative | 0.0076 | 0.4798 | 1 |
| Mycobacterium leprae | PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) | 0.0133 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 6.838 uM | Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) | ChEMBL. | 22431132 |
| IC50 (binding) | = 6.838 uM | Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) | ChEMBL. | 22431132 |
| IC50 (binding) | > 100 uM | Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant | ChEMBL. | 22431132 |
| Potency (functional) | 1.216 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL1621900
- PubChem: 54738
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.