Detailed information for compound 1231173
Basic information
Technical information
- TDR Targets ID: 1231173
- Name: (7-hydroxynaphthalen-2-yl) 2-chlorobenzoate
- MW: 298.72 | Formula: C17H11ClO3
-
H donors: 1
H acceptors: 2
LogP: 4.85
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc2c(c1)cc(cc2)OC(=O)c1ccccc1Cl
- InChi: 1S/C17H11ClO3/c18-16-4-2-1-3-15(16)17(20)21-14-8-6-11-5-7-13(19)9-12(11)10-14/h1-10,19H
- InChiKey: YWBUUQYSMOATJV-UHFFFAOYSA-N
Network
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Synonyms
- (7-hydroxy-2-naphthyl) 2-chlorobenzoate
- 2-chlorobenzoic acid (7-hydroxy-2-naphthyl) ester
- ZINC00365207
- AN-652/42917906
- 7-hydroxy-2-naphthyl 2-chlorobenzoate
- MLS001178803
- SMR000477346
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | estrogen receptor 2 (ER beta) | Starlite/ChEMBL | References |
| Homo sapiens | estrogen receptor 1 | Starlite/ChEMBL | References |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Photinus pyralis | Luciferin 4-monooxygenase | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0029 | 0.1323 | 0.1323 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1313 | 0.1313 |
| Brugia malayi | steroid hormone receptor | 0.0029 | 0.1323 | 0.0011 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4002 | 1 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.1313 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0029 | 0.1323 | 0.1323 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0029 | 0.1323 | 0.1323 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0029 | 0.1313 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0029 | 0.1323 | 0.0011 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4002 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0029 | 0.1323 | 0.0011 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.1313 | 1 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.1313 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0029 | 0.1323 | 0.0011 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1313 | 0.1313 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0029 | 0.1323 | 0.0011 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.1313 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0029 | 0.1323 | 0.1323 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0029 | 0.1323 | 0.1323 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.1313 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0029 | 0.1323 | 0.0011 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0029 | 0.1313 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4002 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0029 | 0.1313 | 1 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0029 | 0.1313 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0029 | 0.1323 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0029 | 0.1323 | 1 |
| Chlamydia trachomatis | acylglycerophosphoethanolamine acyltransferase | 0.0021 | 0 | 0.5 |
| Plasmodium vivax | acyl-CoA synthetase, putative | 0.0021 | 0 | 0.5 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.1313 | 0.5 |
| Plasmodium falciparum | acyl-CoA synthetase | 0.0021 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0029 | 0.1323 | 0.0011 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0029 | 0.1313 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1313 | 0.1313 |
| Onchocerca volvulus | 0.0029 | 0.1323 | 1 | |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.4002 | 0.3088 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.4002 | 0.3088 |
| Mycobacterium leprae | PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) | 0.0029 | 0.1313 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | ecdysteroid receptor | 0.0029 | 0.1323 | 0.0011 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0029 | 0.1323 | 0.0011 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0.1313 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0029 | 0.1323 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.1323 | 0.1323 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4002 | 0.3095 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0029 | 0.1323 | 0.0011 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.4002 | 0.3088 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0029 | 0.1323 | 0.0011 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0029 | 0.1323 | 0.0011 |
| Brugia malayi | nuclear hormone receptor | 0.0029 | 0.1323 | 0.0011 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0029 | 0.1323 | 0.0011 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0029 | 0.1323 | 0.1323 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0029 | 0.1323 | 0.0011 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.4002 | 0.3088 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4002 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.1313 | 1 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0029 | 0.1313 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0.29 uM | Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as compound concentration at which 10% agonist activity of the maximum activity of E2 after 24 hrs by alpha-galactosidase assay | ChEMBL. | 22647217 |
| EC50 (functional) | = 0.485 uM | Agonist activity at ERbeta receptor LBD expressed in yeast AH109 cells assessed as interaction with SRC1 after 24 hrs by alpha-galactosidase assay | ChEMBL. | 22647217 |
| IC50 (functional) | = 1 uM | Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay | ChEMBL. | 22647217 |
| Inhibition (functional) | = 29.57 % | Antiproliferative activity against human MCF7 cells assessed as inhibition of cell viability at 100 uM after 24 hrs by MTT assay | ChEMBL. | 22647217 |
| Potency (functional) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 2.3934 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 6.3096 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3753 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) | 8.1995 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | 14.1254 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5878 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) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] | ChEMBL. | No reference |
| Potency (binding) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | 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 |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1348802
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.