Detailed information for compound 712315
Basic information
Technical information
- TDR Targets ID: 712315
- Name: (4-propylsulfonylphenyl)methyl 3-(2-methylpro panoylamino)benzoate
- MW: 403.492 | Formula: C21H25NO5S
-
H donors: 1
H acceptors: 4
LogP: 3.62
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCCS(=O)(=O)c1ccc(cc1)COC(=O)c1cccc(c1)NC(=O)C(C)C
- InChi: 1S/C21H25NO5S/c1-4-12-28(25,26)19-10-8-16(9-11-19)14-27-21(24)17-6-5-7-18(13-17)22-20(23)15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,22,23)
- InChiKey: ZUFJWUGMZFKEFE-UHFFFAOYSA-N
Network
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Synonyms
- 3-[(2-methyl-1-oxopropyl)amino]benzoic acid (4-propylsulfonylphenyl)methyl ester
- 3-(isobutyrylamino)benzoic acid (4-propylsulfonylbenzyl) ester
- MLS000664956
- SMR000294937
- 4-(propylsulfonyl)benzyl 3-(isobutyrylamino)benzoate
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | CREB binding protein | 0.0252 | 0.2248 | 0.2225 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0203 | 0.0354 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0203 | 0.0354 |
| Schistosoma mansoni | CREB-binding protein 2 | 0.0367 | 0.3479 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0217 | 0.5 |
| Echinococcus multilocularis | CREB binding protein | 0.006 | 0.0204 | 0.0174 |
| Loa Loa (eye worm) | hypoxia-induced factor 1 | 0.0184 | 0.1521 | 0.2651 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.0217 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0199 | 0.1686 | 0.2937 |
| Schistosoma mansoni | single-minded | 0.0059 | 0.0195 | 0.0559 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.0217 | 0.0379 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.2718 | 0.4737 |
| Loa Loa (eye worm) | hypothetical protein | 0.0173 | 0.14 | 0.244 |
| Echinococcus multilocularis | CREB binding protein | 0.006 | 0.0204 | 0.0174 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.0217 | 0.0188 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.0217 | 0.0543 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0579 | 0.5738 | 1 |
| Echinococcus granulosus | CREB binding protein | 0.006 | 0.0204 | 0.0504 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.0217 | 0.0543 |
| Mycobacterium ulcerans | putative regulatory protein | 0.0044 | 0.003 | 0.5 |
| Schistosoma mansoni | aryl hydrocarbon receptor | 0.0059 | 0.0195 | 0.0559 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.0217 | 0.0625 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0217 | 0.5 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.0217 | 0.5 |
| Echinococcus multilocularis | CREB binding protein | 0.006 | 0.0204 | 0.0174 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0217 | 0.5 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0579 | 0.5738 | 1 |
| Echinococcus granulosus | CREB binding protein | 0.006 | 0.0204 | 0.0504 |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0579 | 0.5738 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0203 | 0.0354 |
| Brugia malayi | bHLH-PAS transcription factor | 0.0044 | 0.003 | 0.0052 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.0217 | 0.0379 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0203 | 0.0354 |
| Onchocerca volvulus | 0.0044 | 0.003 | 0.5 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.0217 | 0.5 |
| Loa Loa (eye worm) | CBP-B | 0.0255 | 0.2282 | 0.3977 |
| Loa Loa (eye worm) | hypothetical protein | 0.0199 | 0.1686 | 0.2937 |
| Brugia malayi | TAZ zinc finger family protein | 0.0367 | 0.3479 | 0.6062 |
| Echinococcus granulosus | CREB binding protein | 0.0227 | 0.1977 | 0.5647 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.0217 | 0.0188 |
| Brugia malayi | PAS domain containing protein | 0.0059 | 0.0195 | 0.0339 |
| Brugia malayi | hypoxia-induced factor 1 | 0.0184 | 0.1521 | 0.2651 |
| Schistosoma mansoni | CREB-binding protein 1 (SmCBP1) | 0.0367 | 0.3479 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0579 | 0.5738 | 1 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0579 | 0.5738 | 1 |
| Echinococcus granulosus | CREB binding protein | 0.0367 | 0.3479 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.5003 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.0795 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 8.2753 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) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | 12.5893 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3489 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | = 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
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1602574
- Search by Saint Jude
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.