Detailed information for compound 952020
Basic information
Technical information
- TDR Targets ID: 952020
- Name: 3,5-Dichloro-2-hydroxybenzoic acid
- MW: 207.011 | Formula: C7H4Cl2O3
-
H donors: 2
H acceptors: 3
LogP: 2.9
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cc(Cl)c(c(c1)C(=O)O)O
- InChi: 1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
- InChiKey: CNJGWCQEGROXEE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3,5-dichloro-2-hydroxy-benzoic acid
- 50516-74-0
- 320-72-9
- 3,5-Dichlorosalicylic acid
- Benzoic acid, 3,5-dichloro-2-hydroxy-
- NSC30109
- Salicylic acid, 3,5-dichloro-
- Usaf do-68
- WLN: QVR BQ CG EG
- EINECS 206-281-8
- HSDB 5562
- NSC 30109
- AIDS167492
- SBB003480
- InChI=1/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12
- BRN 2210803
- 4-10-00-00213 (Beilstein Handbook Reference)
- 254681_ALDRICH
- Oprea1_584773
- AI3-22601
- AIDS-167492
- 2-Hydroxy-3,5-dichlorobenzoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Sus scrofa | Aldehyde reductase | Starlite/ChEMBL | References |
| Homo sapiens | aldo-keto reductase family 1, member C1 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0049 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0049 | 1 | 0.5 |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Giardia lamblia | Aldose reductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0049 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0049 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0049 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0049 | 1 | 0.5 |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0049 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0049 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0049 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Onchocerca volvulus | 0.0049 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0049 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0049 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0049 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0049 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0049 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 0.0049 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0049 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0049 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0049 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0049 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0049 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0049 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0049 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0049 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Inhibition of pig ALR1 by mixed inhibition based Lineweaver-Burke plot | ChEMBL. | 19121944 | |
| Activity (binding) | Binding affinity to human AKR1C1 after 4 hrs by crystallography | ChEMBL. | 21414777 | |
| IC50 (binding) | = 6 nM | Inhibition of 20-alpha HSD | ChEMBL. | 19397269 |
| IC50 (binding) | = 11.3 uM | Inhibition of pig ALR1 | ChEMBL. | 19121944 |
| Ki (binding) | = 5.9 nM | Inhibition of human recombinant 20-alpha-hydroxysteroid dehydrogenase | ChEMBL. | 18620380 |
| Ki (binding) | = 5.9 nM | Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay | ChEMBL. | 20850205 |
| Ki (binding) | = 6.6 nM | Competitive inhibition of human recombinant AKR1C1 Phe311Ala mutant by fluorescence assay | ChEMBL. | 21414777 |
| Ki (binding) | = 7 nM | Competitive inhibition of human recombinant AKR1C1 Phe311Leu mutant by fluorescence assay | ChEMBL. | 21414777 |
| Ki (binding) | = 70 nM | Inhibition of human recombinant AKR1C2 | ChEMBL. | 18620380 |
| Ki (binding) | = 70 nM | Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay | ChEMBL. | 20850205 |
| Ki (binding) | = 78 nM | Inhibition of human AKR1C1 Leu308Val mutant dehydrogenase activity by fluorometric assay | ChEMBL. | 20850205 |
| Ki (binding) | = 2790 nM | Inhibition of human AKR1C1 Leu308Ala mutant dehydrogenase activity by fluorometric assay | ChEMBL. | 20850205 |
| Ki (binding) | = 24000 nM | Inhibition of human recombinant AKR1C4 | ChEMBL. | 18620380 |
| Ki (binding) | = 94000 nM | Inhibition of human recombinant AKR1C3 | ChEMBL. | 18620380 |
| Ratio Ki (binding) | = 1 | Ratio of Ki for human recombinant AKR1C1 Phe311Ala mutant to Ki for human wild-type AKR1C1 | ChEMBL. | 21414777 |
| Ratio Ki (binding) | = 1 | Ratio of Ki for human recombinant AKR1C1 Phe311Leu mutant to Ki for human wild-type AKR1C1 | ChEMBL. | 21414777 |
| Ratio Ki (binding) | = 10 | Ratio of Ki for human recombinant 20-alpha-hydroxysteroid dehydrogenase His222Ser mutant to Ki for human recombinant AKR1C1 | ChEMBL. | 18620380 |
| Ratio Ki (binding) | = 14 | Ratio of Ki for human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu54Val mutant to Ki for human recombinant AKR1C1 | ChEMBL. | 18620380 |
| Ratio Ki (binding) | = 46 | Ratio of Ki for human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu306Ala mutant to Ki for human recombinant AKR1C1 | ChEMBL. | 18620380 |
| Ratio Ki (binding) | = 470 | Ratio of Ki for human recombinant 20-alpha-hydroxysteroid dehydrogenase Leu308Ala mutant to Ki for human recombinant AKR1C1 | ChEMBL. | 18620380 |
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
- ChEMBL: CHEMBL449129
Bibliographic References
4 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.