Detailed information for compound 551503
Basic information
Technical information
- TDR Targets ID: 551503
- Name: 3,6-dichloro-2-methoxy-benzoic acid
- MW: 221.037 | Formula: C8H6Cl2O3
-
H donors: 1
H acceptors: 2
LogP: 2.68
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1c(Cl)ccc(c1C(=O)O)Cl
- InChi: 1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
- InChiKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3,6-dichloro-2-methoxybenzoic acid
- Dicamba
- CH3OCF2CH(CF3)OCH2F
- 1918-00-9
- 62610-39-3
- 2,5-Dichloro-6-methoxybenzoic acid
- 2-Methoxy-3,6-dichlorobenzoic acid
- 3,6-Dichloor-2-methoxy-benzoeizuur [Dutch]
- 3,6-Dichlor-3-methoxy-benzoesaeure [German]
- 3,6-Dichloro-o-anisic acid
- AI3-27556
- Acido (3,6-dicloro-2-metossi)-benzoico [Italian]
- BRN 2453039
- Banlen
- Banvel 480
- Banvel 70WP
- Banvel CST
- Banvel II herbicide
- Banvel SGF
- Banvel herbicide
- Benzoic acid, 3,6-dichloro-2-methoxy-
- Brush buster
- CCRIS 1471
- Caswell No. 295
- Compound B [Velsicol]
- Compound B dicamba
- Dianat
- Dianat [Russian]
- Dicamba [ANSI:BSI:ISO]
- EINECS 217-635-6
- EPA Pesticide Chemical Code 029801
- HSDB 311
- Kyselina 3,6-dichlor-2-methoxybenzoova [Czech]
- MDBA
- Mediben
- Velsicol 58-CS-11
- Velsicol compound "R"
- Velsicol compound R
- o-Anisic acid, 3,6-dichloro-
- NCGC00094526-03
- KBio2_004897
- KBio2_007465
- Spectrum3_000824
- D5417_SIGMA
- 45430_RIEDEL
- Oprea1_626816
- KBioGR_001067
- Spectrum5_001960
- Spectrum2_001882
- Spectrum4_000664
- KBio3_001847
- PS346_SUPELCO
- BSPBio_002347
- SpecPlus_000428
- DivK1c_006524
- KBioSS_002332
- SPECTRUM330032
- KBio2_002329
- SPBio_001784
- NCGC00094526-01
- NCGC00094526-02
- Spectrum_001827
- KBio1_001468
- SBB003348
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | thyroid hormone receptor, beta | Starlite/ChEMBL | No references |
| Homo sapiens | lysine (K)-specific demethylase 4E | Starlite/ChEMBL | No references |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | 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 |
|---|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 4'-phosphopantetheinyl transferase ffp | 224 aa | 198 aa | 28.3 % |
| Candida albicans | aminoadipate-semialdehyde dehydrogenase small subunit | 4'-phosphopantetheinyl transferase ffp | 224 aa | 183 aa | 27.3 % |
| Brugia malayi | photoreceptor-specific nuclear receptor | thyroid hormone receptor, beta | 461 aa | 414 aa | 24.6 % |
| Candida albicans | aminoadipate-semialdehyde dehydrogenase small subunit | 4'-phosphopantetheinyl transferase ffp | 224 aa | 183 aa | 27.3 % |
| Onchocerca volvulus | 4'-phosphopantetheinyl transferase ffp | 224 aa | 186 aa | 26.3 % | |
| Trichomonas vaginalis | conserved hypothetical protein | 4'-phosphopantetheinyl transferase ffp | 224 aa | 197 aa | 22.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium leprae | conserved hypothetical protein | 0.0028 | 0.064 | 0.5 |
| Chlamydia trachomatis | holo [acyl-carrier protein] synthase | 0.0028 | 0.064 | 0.5 |
| Treponema pallidum | 4'-phosphopantetheinyl transferase | 0.0028 | 0.064 | 1 |
| Echinococcus multilocularis | Mitotic checkpoint protein PRCC, C terminal | 0.0152 | 0.916 | 0.916 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.3585 | 0.6394 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0164 | 1 | 1 |
| Echinococcus multilocularis | L aminoadipate semialdehyde | 0.01 | 0.5607 | 0.5607 |
| Echinococcus granulosus | Transcription factor JmjC domain containing protein | 0.0071 | 0.3585 | 0.3913 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.026 | 0.4056 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.026 | 0.5 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.0152 | 0.916 | 1 |
| Mycobacterium tuberculosis | holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie | 0.0028 | 0.064 | 1 |
| Schistosoma mansoni | jumonji domain containing protein | 0.0071 | 0.3585 | 0.3585 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.026 | 0.0463 |
| Brugia malayi | aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase | 0.01 | 0.5607 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.026 | 0.0463 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.026 | 0.4056 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.026 | 0.4056 |
| Plasmodium vivax | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.064 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.026 | 0.4056 |
| Entamoeba histolytica | hypothetical protein | 0.0028 | 0.064 | 1 |
| Echinococcus granulosus | lysine specific demethylase 5A | 0.0071 | 0.3585 | 0.3913 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.026 | 0.0283 |
| Brugia malayi | jmjC domain containing protein | 0.0071 | 0.3585 | 0.6394 |
| Loa Loa (eye worm) | jmjC domain-containing protein | 0.0071 | 0.3585 | 0.6394 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.026 | 0.5 |
| Plasmodium falciparum | holo-[acyl-carrier-protein] synthase, putative | 0.0028 | 0.064 | 1 |
| Mycobacterium ulcerans | 4'-phosphopantetheinyl transferase | 0.0028 | 0.064 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.026 | 0.026 |
| Onchocerca volvulus | 0.01 | 0.5607 | 0.5 | |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.026 | 0.4056 |
| Schistosoma mansoni | hypothetical protein | 0.0152 | 0.916 | 0.916 |
| Echinococcus multilocularis | Transcription factor, JmjC domain containing protein | 0.0071 | 0.3585 | 0.3585 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0164 | 1 | 1 |
| Schistosoma mansoni | aminoadipate-semialdehyde dehydrogenase | 0.01 | 0.5607 | 0.5607 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.026 | 0.026 |
| Toxoplasma gondii | 4'-phosphopantetheinyl transferase superfamily protein | 0.0028 | 0.064 | 1 |
| Mycobacterium ulcerans | phosphopantetheinyl transferase, PptII | 0.0028 | 0.064 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.026 | 0.5 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0071 | 0.3585 | 0.3585 |
| Schistosoma mansoni | jumonji/arid domain-containing protein | 0.0071 | 0.3585 | 0.3585 |
| Trypanosoma brucei | hypothetical protein, conserved | 0.0028 | 0.064 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 0.5607 | 1 |
| Echinococcus multilocularis | lysine specific demethylase 5A | 0.0071 | 0.3585 | 0.3585 |
| Leishmania major | phosphopantetheinyl transferase-like protein | 0.0028 | 0.064 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.026 | 0.026 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.026 | 1 |
| Toxoplasma gondii | 4'-phosphopantetheinyl transferase domain-containing protein | 0.0028 | 0.064 | 1 |
| Echinococcus granulosus | L aminoadipate semialdehyde | 0.01 | 0.5607 | 0.6121 |
| Wolbachia endosymbiont of Brugia malayi | 4'-phosphopantetheinyl transferase | 0.0028 | 0.064 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.026 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Inhibition of mouse brain MAOA | ChEMBL. | 18834112 | |
| Activity (binding) | Inhibition of mouse brain MAOB | ChEMBL. | 18834112 | |
| Inhibition (ADMET) | = 88.79601853 % | Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Inhibition (ADMET) | = 155.4769456 % | Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Potency (functional) | 0.0355 uM | PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.1778 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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
- Search by CAS
- Search by CAS
- ChEMBL: CHEMBL476936
- PubChem: 3030
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.