Detailed information for compound 1279632
Basic information
Technical information
- TDR Targets ID: 1279632
- Name: (4S,7S,10S)-7-(hydroxymethyl)-16-iodo-18-nitr o-2,5,8-trioxo-4-propan-2-yl-3,6,9,14-tetraza bicyclo[13.4.0]nonadeca-1(15),16,18-triene-10 -carboxamide
- MW: 590.369 | Formula: C20H27IN6O7
-
H donors: 6
H acceptors: 7
LogP: 1.09
Rotable bonds: 4
Rule of 5 violations (Lipinski): 3 - SMILES: OC[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(cc(c2NCCC[C@H](NC1=O)C(=O)N)I)[N+](=O)[O-])C(C)C
- InChi: 1S/C20H27IN6O7/c1-9(2)15-20(32)25-14(8-28)19(31)24-13(17(22)29)4-3-5-23-16-11(18(30)26-15)6-10(27(33)34)7-12(16)21/h6-7,9,13-15,23,28H,3-5,8H2,1-2H3,(H2,22,29)(H,24,31)(H,25,32)(H,26,30)/t13-,14-,15-/m0/s1
- InChiKey: RTAKADXOIXFYHR-KKUMJFAQSA-N
Network
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Synonyms
- (4S,7S,10S)-7-(hydroxymethyl)-16-iodo-4-isopropyl-18-nitro-2,5,8-trioxo-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-10-carboxamide
- (4S,7S,10S)-16-iodo-4-isopropyl-2,5,8-triketo-7-methylol-18-nitro-3,6,9,14-tetrazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-10-carboxamide
- SMR000129237
- MLS000560477
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0145 | 0.7773 | 1 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.9898 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0488 | 0.07 |
| Brugia malayi | dihydrolipoyl dehydrogenase, mitochondrial precursor, putative | 0.002 | 0.0313 | 0.0317 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0488 | 0.07 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0488 | 0.0182 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0488 | 0.07 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0488 | 0.0182 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0057 | 0.254 | 0.2323 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.013 | 0.6906 | 0.8837 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.013 | 0.6906 | 0.8837 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0057 | 0.254 | 0.2181 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.2805 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.2805 | 1 |
| Toxoplasma gondii | thioredoxin reductase | 0.0057 | 0.254 | 0.8938 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0488 | 0.0784 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0488 | 0.07 |
| Plasmodium falciparum | thioredoxin reductase | 0.0057 | 0.254 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.2805 | 0.2572 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.2805 | 0.2834 |
| Loa Loa (eye worm) | glutathione reductase | 0.0057 | 0.254 | 0.2181 |
| Mycobacterium tuberculosis | Probable reductase | 0.013 | 0.6906 | 0.8837 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.2805 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2805 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.9898 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.2805 | 1 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.2805 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.2805 | 0.2462 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.013 | 0.6906 | 0.8837 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0488 | 1 |
| Leishmania major | trypanothione reductase | 0.0057 | 0.254 | 0.8938 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0488 | 0.07 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0057 | 0.254 | 1 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0057 | 0.254 | 0.2985 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.002 | 0.0313 | 0.5 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.9898 | 1 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.9898 | 1 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0488 | 0.0234 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.013 | 0.6906 | 0.8837 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.013 | 0.6906 | 0.8837 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.2805 | 0.2599 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0145 | 0.7773 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2805 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0488 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.2805 | 0.2599 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.2805 | 0.2599 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.2805 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0488 | 0.07 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0488 | 0.07 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2805 | 1 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.9898 | 1 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.2805 | 1 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0057 | 0.254 | 0.2323 |
| Plasmodium vivax | glutathione reductase, putative | 0.0057 | 0.254 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0488 | 0.018 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.2805 | 1 |
| Plasmodium falciparum | glutathione reductase | 0.0057 | 0.254 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.2805 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0488 | 0.07 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0488 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0488 | 0.018 |
| Trypanosoma brucei | trypanothione reductase | 0.0057 | 0.254 | 0.8938 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.2805 | 0.2599 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0145 | 0.7773 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.2805 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.9898 | 1 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0057 | 0.254 | 0.8938 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0145 | 0.7773 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.2805 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0488 | 0.0784 |
| Brugia malayi | glutathione reductase | 0.0057 | 0.254 | 0.2566 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0488 | 0.5 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.0488 | 0.0493 |
| Brugia malayi | Thioredoxin reductase | 0.0057 | 0.254 | 0.2566 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.1413 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 0.2239 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 10 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 (binding) | 12.5893 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | 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) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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 |
| Potency (functional) | = 70.7946 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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: CHEMBL1393457
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.