Detailed information for compound 1433540
Basic information
Technical information
- TDR Targets ID: 1433540
- Name: 4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(cyc lopropylmethyl)-6-propan-2-ylpyrimidin-2-amin e
- MW: 368.86 | Formula: C20H21ClN4O
-
H donors: 1
H acceptors: 3
LogP: 4.86
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)c1onc(c1)c1cc(nc(n1)NCC1CC1)C(C)C
- InChi: 1S/C20H21ClN4O/c1-12(2)16-9-17(24-20(23-16)22-11-13-3-4-13)18-10-19(26-25-18)14-5-7-15(21)8-6-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,24)
- InChiKey: IKONBFRZFIVWDR-UHFFFAOYSA-N
Network
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Synonyms
- 4-[5-(4-chlorophenyl)isoxazol-3-yl]-N-(cyclopropylmethyl)-6-isopropyl-pyrimidin-2-amine
- 4-[5-(4-chlorophenyl)-3-isoxazolyl]-N-(cyclopropylmethyl)-6-isopropyl-2-pyrimidinamine
- [4-[5-(4-chlorophenyl)isoxazol-3-yl]-6-isopropyl-pyrimidin-2-yl]-(cyclopropylmethyl)amine
- 4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(cyclopropylmethyl)-6-propan-2-yl-pyrimidin-2-amine
- MLS000877244
- SMR000451161
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 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 granulosus | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.2142 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0313 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.5 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.2142 | 0.2105 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 0.5 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 1 |
| Brugia malayi | Probable ClpP-like protease | 0.0094 | 0.2142 | 0.2105 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.777 | 0.776 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.3926 | 0.3897 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.2142 | 0.2105 |
| Echinococcus granulosus | peptidase Clp S14 family | 0.0062 | 0.0975 | 0.0975 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0313 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 1 |
| Echinococcus multilocularis | peptidase Clp (S14 family) | 0.0062 | 0.0975 | 0.0932 |
| Onchocerca volvulus | 0.0286 | 0.9016 | 0.9011 | |
| Onchocerca volvulus | 0.0313 | 1 | 1 | |
| Echinococcus multilocularis | thymidylate synthase | 0.0313 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0094 | 0.2142 | 0.2105 |
| Schistosoma mansoni | peptidase Clp (S14 family) | 0.0094 | 0.2142 | 0.2105 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.3926 | 0.3897 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0149 | 0.4104 | 0.3467 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.777 | 0.776 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0094 | 0.2142 | 0.1293 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.5 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0313 | 1 | 1 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0286 | 0.9016 | 1 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0094 | 0.2142 | 0.2105 |
| Echinococcus granulosus | thymidylate synthase | 0.0313 | 1 | 1 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0036 | 0.0048 | 0.0048 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0313 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0149 | 0.4104 | 0.4076 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0313 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.3926 | 0.3897 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0313 | 1 | 1 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.2105 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.2142 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0465 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) | 0.1 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 0.1585 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.5481 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.6234 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) | 12.5893 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | 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) | 79.4328 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
| 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: CHEMBL1579871
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.