Detailed information for compound 17106
Basic information
Technical information
Network
Hover on a compound node to display the structore
Synonyms
- P-Cresol
- 4-cresol
- cresol
- Cresols
- 72269-62-6
- 106-44-5
- 1319-77-3
- 2876-02-0
- PCR
- Cresol (m-/p- mixture)
- CHEBI:17847
- paracresol
- Spectrum5_000540
- NSC95259
- InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
- TOLUENE,4-HYDROXY (PARA-CRESOL)
- KBioSS_001330
- KBio2_006466
- NCIOpen2_001516
- KBio2_003898
- to_000033
- Spectrum_000850
- ST5214475
- 1-Hydroxy-4-methylbenzene
- 1-Methyl-4-hydroxybenzene
- CRESOL, PARA
- NSC3696
- Phenol, 4-methyl-
- WLN: QR D1
- p-Cresylic acid
- p-Hydroxytoluene
- p-Kresol
- p-Methyl phenol
- p-Methylhydroxybenzene
- p-Methylphenol
- p-Oxytoluene
- p-Toluol
- p-Tolyl alcohol
- C85751_ALDRICH
- IDI1_000381
- 42429_FLUKA
- 442418_SUPELCO
- AIDS-017740
- AIDS017740
- LS-399
- KBio2_001330
- DivK1c_000381
- NCGC00091519-02
- NCGC00091519-03
- NINDS_000381
- c0127
- NCGC00091519-01
- 4-Hydroxytoluene
- C01468
- SGCUT00097
- SPBio_000810
- SPECTRUM1500209
- m,p-Cresol mixture
- KBioGR_002160
- 61030_FLUKA
- Spectrum2_000765
- Phenol, methyl-
- W233706_ALDRICH
- ZINC00897142
- Tricresol
- KBio1_000381
- Spectrum4_001740
- AI3-00150
- CCRIS 647
- Cresol, p-
- Cresol, p-isomer
- Cresol, para-
- EINECS 203-398-6
- FEMA No. 2337
- FEMA Number 2337
- HSDB 1814
- NSC 3696
- Paramethyl phenol
- p-Cresol [UN2076] [Poison, Corrosive]
- p-Kresol [German]
- para-Cresylic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RAR-related orphan receptor C | Starlite/ChEMBL | No references |
| Homo sapiens | acetylcholinesterase (Yt blood group) | Starlite/ChEMBL | 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 | Carboxylesterase family protein | acetylcholinesterase (Yt blood group) | 614 aa | 510 aa | 26.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Carboxylesterase family protein | 0.0082 | 0.3371 | 0.3371 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0082 | 0.3371 | 1 |
| Toxoplasma gondii | vitamin k epoxide reductase family protein | 0.0216 | 1 | 1 |
| Trypanosoma cruzi | Vitamin K epoxide reductase family, putative | 0.0216 | 1 | 0.5 |
| Loa Loa (eye worm) | vitamin K epoxide reductase complex | 0.0216 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0082 | 0.3371 | 1 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0014 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0082 | 0.3371 | 0.3371 |
| Mycobacterium leprae | PROBABLE CONSERVED INTEGRAL MEMBRANE PROTEIN | 0.0076 | 0.3062 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0082 | 0.3371 | 1 |
| Trypanosoma brucei | Vitamin K epoxide reductase family, putative | 0.0216 | 1 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0216 | 1 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0082 | 0.3371 | 1 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0014 | 0 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0082 | 0.3371 | 0.3371 |
| Trypanosoma cruzi | Vitamin K epoxide reductase family, putative | 0.0216 | 1 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0082 | 0.3371 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0082 | 0.3371 | 1 |
| Mycobacterium ulcerans | integral membrane protein | 0.0076 | 0.3062 | 1 |
| Onchocerca volvulus | 0.0216 | 1 | 1 | |
| Echinococcus granulosus | carboxylesterase 5A | 0.0082 | 0.3371 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0082 | 0.3371 | 0.3371 |
| Brugia malayi | Carboxylesterase family protein | 0.0082 | 0.3371 | 0.3371 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0082 | 0.3371 | 0.3371 |
| Mycobacterium tuberculosis | Probable conserved integral membrane protein | 0.0076 | 0.3062 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| -Log IC50 (binding) | = 8.74 | Inhibition of acetylcholinesterase. | ChEMBL. | 1738151 |
| Activity (ADMET) | Major substrate of human cytosolic sulfotransferase SULT1A1 | ChEMBL. | No reference | |
| Activity (functional) | < 15 % | Activity against caspase-mediated apoptosis in mouse L1210 cells at 0.1 mM | ChEMBL. | 16279782 |
| Activity (functional) | < 15 % | Activity against caspase-mediated apoptosis in mouse L1210 cells at 0.1 mM | ChEMBL. | 16279782 |
| Activity (ADMET) | = 10 pm/min/mg | Specific activity of expressed human recombinant UGT1A6 | ChEMBL. | 10836148 |
| Activity (ADMET) | = 29 pm/min/mg | Specific activity of expressed human recombinant UGT1A6 | ChEMBL. | 10836148 |
| Activity (ADMET) | = 150 pm/min/mg | Specific activity of expressed human recombinant UGT1A9 | ChEMBL. | 10836148 |
| Activity (ADMET) | = 200 pm/min/mg | Specific activity of expressed human recombinant UGT1A6 | ChEMBL. | 10836148 |
| clogP | = 1.94 | Calculated partition coefficient (clogP) | ChEMBL. | 11527738 |
| I50 (functional) | = 0.00364 M | Inhibitory activity of the compound on germination of B. subtilis PCI219 spores was determined. | ChEMBL. | 6802973 |
| IC50 (binding) | = 8.74 | Inhibition of acetylcholinesterase. | ChEMBL. | 1738151 |
| IC50 (binding) | = 4900 nM | IC50 against acetylcholinesterase; value ranges from 1-4900 nM. | ChEMBL. | 1738151 |
| IC50 (binding) | = 4900 nM | IC50 against acetylcholinesterase; value ranges from 1-4900 nM. | ChEMBL. | 1738151 |
| IC50 (functional) | = 290 uM | Tested for inhibition of ferrous salt/ascorbate induced lipidic peroxidation of membrane lipid of rat hepatocytes | ChEMBL. | 15546710 |
| IC50 (functional) | = 290 uM | Antioxidant activity assessed as inhibition of TBARS production in ferrous salt/ascorbate-induced lipid peroxidation in Wistar rat liver microsomal membrane | ChEMBL. | 16686532 |
| Inhibition (ADMET) | = 101.1001487 % | Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Inhibition (ADMET) | = 114.9889109 % | Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM | ChEMBL. | 23571415 |
| Km (binding) | = 0.01 mM | Apparent Michaelis constant (Km) against Arylsulfotransferase (AST IV) | ChEMBL. | 12459019 |
| Km (binding) | = 0.01 mM | Apparent Michaelis constant (Km) against Arylsulfotransferase (AST IV) | ChEMBL. | 12459019 |
| Log 1/C (binding) | = 3.7 | Binding constant against bovine serum albumin | ChEMBL. | 3172126 |
| Log 1/C (binding) | = 3.7 | Binding constant against bovine serum albumin | ChEMBL. | 3172126 |
| Log 1/I50 (functional) | = 2.44 | Inhibition of B. subtilis PCI219 spore germination, expressed as log 1/I50 | ChEMBL. | 6802973 |
| Log k' w (ADMET) | = 1.759 | Capacity ratio (log k'w) | ChEMBL. | 3172126 |
| Log PNalk | = -0.19 | Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system | ChEMBL. | 15857133 |
| Log S | = -0.73 | Aqueous solubility | ChEMBL. | 10866370 |
| log(1/ID50) (ADMET) | = 3.35 | Cytotoxicity against human HL60 cells | ChEMBL. | 16279782 |
| log(1/ID50) (ADMET) | = 3.82 | Cytotoxicity against human CCRF-CEM cells | ChEMBL. | 16279782 |
| log(1/ID50) (ADMET) | = 3.85 | Cytotoxicity against mouse L1210 cells | ChEMBL. | 16279782 |
| log(1/ID50) (ADMET) | = 4.05 | Cytotoxicity against human CEM/VLB cells | ChEMBL. | 16279782 |
| logD (ADMET) | = 1.94 | Partition coefficient (logD7.2) | ChEMBL. | 6802973 |
| logP (ADMET) | = 1.94 | Partition coefficient (logP) | ChEMBL. | 3172126 |
| logP (ADMET) | = 1.94 | Partition coefficient (logP) | ChEMBL. | 6802973 |
| pKa | = 10.3 | Dissociation constant (pKa) | ChEMBL. | 6802973 |
| Potency (functional) | 10.5909 uM | PubChem BioAssay. qHTS assay for small molecule antagonists of the retinoid-related orphan receptor gamma (ROR-gamma) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 47.3079 uM | PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 94.3918 uM | PubChem BioAssay. qHTS assay to identify small molecules that stimulate interleukin-8 (IL-8) secretion. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Ratio (binding) | = 1080 | Ratio of kcat/Km determined for catalytic efficiency of the compound in sulfonation against AST IV | ChEMBL. | 12459019 |
| Vmax (binding) | = 320 nM min-1 | Maximal velocity of the compound (Vmax) against Arylsulfotransferase (AST IV) | ChEMBL. | 12459019 |
| Vmax (binding) | = 320 nM min-1 | Maximal velocity of the compound (Vmax) against Arylsulfotransferase (AST IV) | ChEMBL. | 12459019 |
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
Bibliographic References
16 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.