Detailed information for compound 1203195
Basic information
Technical information
- TDR Targets ID: 1203195
- Name: 3-(3,5-dimethyl1,2-oxazole-4-carbonyl)-N-phen yl-3,9-diazaspiro[5.5]undecane-9-carboxamide
- MW: 396.483 | Formula: C22H28N4O3
-
H donors: 1
H acceptors: 3
LogP: 2.6
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N1CCC2(CC1)CCN(CC2)C(=O)c1c(C)noc1C)Nc1ccccc1
- InChi: 1S/C22H28N4O3/c1-16-19(17(2)29-24-16)20(27)25-12-8-22(9-13-25)10-14-26(15-11-22)21(28)23-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3,(H,23,28)
- InChiKey: IAXGGXRQNFKKPR-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-(3,5-dimethylisoxazole-4-carbonyl)-N-phenyl-3,9-diazaspiro[5.5]undecane-9-carboxamide
- 3-[(3,5-dimethyl-4-isoxazolyl)-oxomethyl]-N-phenyl-3,9-diazaspiro[5.5]undecane-9-carboxamide
- 3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbonyl]-N-phenyl-3,9-diazaspiro[5.5]undecane-9-carboxamide
- NCGC00012805
- PCOP-944317
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| 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
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0028 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0019 | 0.4919 | 0.5 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5933 | 0.5933 |
| Onchocerca volvulus | 0.0028 | 1 | 0.5 | |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 1 | 1 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0021 | 0.5933 | 0.5 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0028 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5933 | 0.5933 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0021 | 0.5933 | 0.1995 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.4919 | 0.4919 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0028 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5933 | 0.5933 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0021 | 0.5933 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0028 | 1 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0028 | 1 | 0.5 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0019 | 0.4919 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5933 | 0.5933 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0028 | 1 | 1 |
| Entamoeba histolytica | acyl-coA synthetase, putative | 0.0028 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0019 | 0.4919 | 0.5 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0028 | 1 | 1 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0028 | 1 | 1 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0028 | 1 | 1 |
| Entamoeba histolytica | acyl-CoA synthetase, putative | 0.0028 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 1 | 1 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0028 | 1 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0028 | 1 | 1 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0021 | 0.5933 | 0.5 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0028 | 1 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.4919 | 0.4919 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0028 | 1 | 1 |
| Mycobacterium tuberculosis | Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) | 0.0021 | 0.5933 | 0.139 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0019 | 0.4919 | 0.4919 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0028 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0021 | 0.5933 | 0.5933 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 12.58925412 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (ADMET) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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
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: CHEMBL1355651
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.