Detailed information for compound 1411767
Basic information
Technical information
- TDR Targets ID: 1411767
- Name: 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3 -yl)methyl-(2-phenylethyl)amino]-4-oxobutanoi c acid
- MW: 400.468 | Formula: C22H28N2O5
-
H donors: 2
H acceptors: 4
LogP: 2.71
Rotable bonds: 12
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1[nH]c(c(c1C)CN(C(=O)CCC(=O)O)CCc1ccccc1)C
- InChi: 1S/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27)
- InChiKey: ASEIPTJQVIMPFX-UHFFFAOYSA-N
Network
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Synonyms
- 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxo-butanoic acid
- 4-[(5-carbethoxy-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-keto-butyric acid
- 4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
- MLS000044003
- SMR000021414
- A3324/0141180
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | 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
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Putative neutral sphingomyelinase | 0.0005 | 0 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 1 | 1 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.7996 | 0.7996 |
| Onchocerca volvulus | 0.0005 | 0 | 0.5 | |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 1 | 1 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.7996 | 0.7996 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.7996 | 0.7996 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.7996 | 0.7996 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 1 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 1 | 1 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.7996 | 0.7996 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 1 | 1 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 1 | 1 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.7996 | 0.7996 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.7996 | 0.7996 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 1 | 1 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 1 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 1 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 1 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 1 | 1 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 1 | 1 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.7996 | 0.7996 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.7996 | 0.7996 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 1 | 1 |
| Onchocerca volvulus | 0.0005 | 0 | 0.5 | |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 1 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 1 | 1 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.7996 | 0.7996 |
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-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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 14.12537545 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 |
| AC50 (functional) | = 25.11886432 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) | = 28.18382931 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) | 0.0282 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.6513 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.1475 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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 |
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: CHEMBL1548902
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.