Detailed information for compound 1390249
Basic information
Technical information
- TDR Targets ID: 1390249
- Name: 4-tert-butyl-N-[3-[(5-chloro-2-morpholin-4-yl phenyl)amino]-3-oxopropyl]benzamide
- MW: 443.966 | Formula: C24H30ClN3O3
-
H donors: 2
H acceptors: 2
LogP: 4.05
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1cc(Cl)ccc1N1CCOCC1)CCNC(=O)c1ccc(cc1)C(C)(C)C
- InChi: 1S/C24H30ClN3O3/c1-24(2,3)18-6-4-17(5-7-18)23(30)26-11-10-22(29)27-20-16-19(25)8-9-21(20)28-12-14-31-15-13-28/h4-9,16H,10-15H2,1-3H3,(H,26,30)(H,27,29)
- InChiKey: VUJYQLKYACLGIW-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-tert-butyl-N-[3-[(5-chloro-2-morpholino-phenyl)amino]-3-oxo-propyl]benzamide
- 4-tert-butyl-N-[3-[(5-chloro-2-morpholinophenyl)amino]-3-oxopropyl]benzamide
- 4-tert-butyl-N-[3-[(5-chloro-2-morpholino-phenyl)amino]-3-keto-propyl]benzamide
- 4-tert-butyl-N-[3-[(5-chloro-2-morpholin-4-yl-phenyl)amino]-3-oxo-propyl]benzamide
- T5531031
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | fatty acid synthase | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.003 | 0.3956 | 0.5702 |
| Mycobacterium ulcerans | polyketide synthase | 0.003 | 0.3956 | 0.4065 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks9 | 0.0017 | 0.1355 | 0.1953 |
| Mycobacterium leprae | PROBABLE THIOESTERASE TESA | 0.0025 | 0.2951 | 0.2064 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.3956 | 0.5702 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0032 | 0.4331 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.664 | 0.5 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks15 | 0.0012 | 0.0365 | 0.0527 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsA | 0.0024 | 0.2778 | 0.172 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks8 | 0.0025 | 0.2858 | 0.4119 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.664 | 1 |
| Mycobacterium ulcerans | thioesterase | 0.0025 | 0.2951 | 0.2064 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsD | 0.003 | 0.3956 | 0.4065 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.618 | 0.906 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.1747 | 0.1126 |
| Mycobacterium tuberculosis | Probable thioesterase TesA | 0.0025 | 0.2951 | 0.4254 |
| Onchocerca volvulus | 0.0052 | 0.8421 | 0.9285 | |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB | 0.0024 | 0.2778 | 0.172 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.664 | 1 |
| Mycobacterium tuberculosis | Polyketide synthase Pks13 | 0.0045 | 0.6938 | 1 |
| Loa Loa (eye worm) | fatty acid synthase | 0.003 | 0.3876 | 0.3415 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.618 | 0.5371 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks7 | 0.0032 | 0.4331 | 0.6242 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC | 0.0032 | 0.4331 | 0.481 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks1 | 0.0022 | 0.2258 | 0.3255 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.664 | 1 |
| Brugia malayi | Beta-ketoacyl synthase, N-terminal domain containing protein | 0.003 | 0.3956 | 0.2677 |
| Mycobacterium tuberculosis | Polyketide synthase Pks2 | 0.0029 | 0.3771 | 0.5436 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.664 | 0.5 |
| Loa Loa (eye worm) | AMP-binding enzyme family protein | 0.0028 | 0.356 | 0.3076 |
| Mycobacterium tuberculosis | Phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.003 | 0.3956 | 0.5702 |
| Mycobacterium leprae | Polyketide synthase Pks13 | 0.0045 | 0.6938 | 1 |
| Mycobacterium tuberculosis | Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) | 0.0028 | 0.356 | 0.5131 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.1747 | 0.1126 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.618 | 0.5893 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 1 | 1 |
| Mycobacterium ulcerans | polyketide synthase | 0.0032 | 0.4331 | 0.481 |
| Mycobacterium tuberculosis | Probable membrane bound polyketide synthase Pks6 | 0.0045 | 0.6938 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.664 | 0.5929 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.1305 | 0.0651 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsC | 0.0032 | 0.4331 | 0.481 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.8055 | 0.7909 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD | 0.003 | 0.3956 | 0.4065 |
| Toxoplasma gondii | beta-ketoacyl synthase, N-terminal domain-containing protein | 0.002 | 0.1838 | 0.2574 |
| Mycobacterium ulcerans | phenolpthiocerol synthesis type-I polyketide synthase PpsB | 0.0024 | 0.2778 | 0.172 |
| Mycobacterium tuberculosis | Probable multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.4331 | 0.6242 |
| Mycobacterium ulcerans | polyketide synthase Pks13 | 0.0045 | 0.6938 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.664 | 0.5 |
| Mycobacterium leprae | Probable polyketide synthase Pks1 | 0.0032 | 0.4331 | 0.481 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.3956 | 0.4065 |
| Brugia malayi | oxidoreductase, zinc-binding dehydrogenase family protein | 0.0057 | 0.9354 | 0.9218 |
| Mycobacterium ulcerans | multifunctional mycocerosic acid synthase membrane-associated Mas | 0.0032 | 0.4331 | 0.481 |
| Mycobacterium ulcerans | thioesterase TesA | 0.0025 | 0.2951 | 0.2064 |
| Brugia malayi | AMP-binding enzyme family protein | 0.0028 | 0.356 | 0.2197 |
| Mycobacterium leprae | PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA | 0.003 | 0.3956 | 0.4065 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.664 | 0.5 |
| Mycobacterium tuberculosis | Probable polyketide synthase Pks5 | 0.0029 | 0.3771 | 0.5436 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.3956 | 0.4065 |
| Onchocerca volvulus | Fatty acid synthase homolog | 0.0054 | 0.8795 | 1 |
| Mycobacterium ulcerans | Type I modular polyketide synthase | 0.003 | 0.3956 | 0.4065 |
| Toxoplasma gondii | type I fatty acid synthase, putative | 0.0021 | 0.2219 | 0.3708 |
| Mycobacterium tuberculosis | Polyketide synthase Pks12 | 0.0032 | 0.4331 | 0.6242 |
| Mycobacterium leprae | Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas | 0.0032 | 0.4331 | 0.481 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 1 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.664 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 4.54 uM | PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 9.59 uM | PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 21.3313 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 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) | 28.1838 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) | 35.4813 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) | 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: CHEMBL1532006
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.