Detailed information for compound 1231727
Basic information
Technical information
- TDR Targets ID: 1231727
- Name: 2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo imidazolidin-4-yl]-N-(3-fluorophenyl)acetamid e
- MW: 381.4 | Formula: C21H20FN3O3
-
H donors: 1
H acceptors: 3
LogP: 2.74
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CC1N(C2CC2)C(=O)N(C1=O)c1ccc(cc1)C)Nc1cccc(c1)F
- InChi: 1S/C21H20FN3O3/c1-13-5-7-17(8-6-13)25-20(27)18(24(21(25)28)16-9-10-16)12-19(26)23-15-4-2-3-14(22)11-15/h2-8,11,16,18H,9-10,12H2,1H3,(H,23,26)
- InChiKey: BZGAZHSZOOEBLQ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]-N-(3-fluorophenyl)acetamide
- 2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(3-fluorophenyl)acetamide
- 2-[3-cyclopropyl-2,5-diketo-1-(4-methylphenyl)imidazolidin-4-yl]-N-(3-fluorophenyl)acetamide
- 2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-imidazolidin-4-yl]-N-(3-fluorophenyl)ethanamide
- STK174848
- MLS000686666
- SMR000339733
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | growth factor, augmenter of liver regeneration | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 0.4057 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0041 | 0.4057 | 0.2562 |
| Brugia malayi | Augmenter of liver regeneration | 0.0041 | 0.4057 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 0.4057 | 0.2562 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Brugia malayi | hypothetical protein | 0.003 | 0.201 | 0.4954 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | hepatopoietin HPO2 | 0.0041 | 0.4057 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Plasmodium falciparum | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 0.4057 | 1 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Trypanosoma cruzi | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 0.4057 | 1 |
| Plasmodium vivax | FAD-linked sulfhydryl oxidase ERV1, putative | 0.0041 | 0.4057 | 1 |
| Trypanosoma cruzi | Present in the outer mitochondrial membrane proteome 4 | 0.0041 | 0.4057 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Toxoplasma gondii | Erv1 / Alr family protein | 0.0041 | 0.4057 | 0.2562 |
| Trypanosoma brucei | ERV/ALR sulfhydryl oxidase domain-containing protein | 0.0041 | 0.4057 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | < 0.014 uM | PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] | ChEMBL. | No reference |
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 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) | = 28.1838 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) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1345959
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.