Detailed information for compound 1523138
Basic information
Technical information
- TDR Targets ID: 1523138
- Name: N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-yle thyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(oxolan -2-ylmethyl)butanediamide
- MW: 483.56 | Formula: C25H33N5O5
-
H donors: 2
H acceptors: 5
LogP: 1.29
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1noc(c1)C)CCC(=O)N(C(c1cccnc1)C(=O)NC1CCCC1)CC1CCCO1
- InChi: 1S/C25H33N5O5/c1-17-14-21(29-35-17)28-22(31)10-11-23(32)30(16-20-9-5-13-34-20)24(18-6-4-12-26-15-18)25(33)27-19-7-2-3-8-19/h4,6,12,14-15,19-20,24H,2-3,5,7-11,13,16H2,1H3,(H,27,33)(H,28,29,31)
- InChiKey: VZSODILOJVVEDC-UHFFFAOYSA-N
Network
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Synonyms
- N-[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-N'-(5-methylisoxazol-3-yl)-N-(tetrahydrofuran-2-ylmethyl)butanediamide
- N-[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-N'-(5-methyl-3-isoxazolyl)-N-(2-tetrahydrofuranylmethyl)butanediamide
- N-[2-(cyclopentylamino)-2-keto-1-(3-pyridyl)ethyl]-N'-(5-methylisoxazol-3-yl)-N-(tetrahydrofurfuryl)succinamide
- N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-yl-ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N-(oxolan-2-ylmethyl)butanediamide
- ASN 05570242
- MLS000122124
- N-(Cyclopentylcarbamoyl-pyridin-3-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-(tetrahydro-furan-2-ylmethyl)-succinamide
- SMR000119546
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | 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 | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
| 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 |
|---|---|---|---|---|
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.5774 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.5774 | 0.5 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.5774 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.5774 | 0.2876 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0019 | 0.4068 | 0.4068 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.5774 | 0.5 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.4068 | 0.4068 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.5774 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.5774 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0019 | 0.4068 | 0.4068 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.5774 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.5774 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.5774 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.5774 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.5774 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.5774 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.5774 | 0.5 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.5774 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.5774 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.5774 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.5774 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.5774 | 0.5 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.5774 | 0.5774 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0032 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.5774 | 1 |
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-cyp2d6 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) | = 1.412537545 uM | 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) | = 17.7827941 uM | 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 |
| Potency (functional) | 0.0141 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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) | 22.3872 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) | 26.6795 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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 |
| Potency (functional) | 112.2018 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1736563
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.