Compound Detail
CHEMBL45005
O-XYLENE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL45005 |
| Name | O-XYLENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTQNGGLPUBDAKN-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
106.2
MW (Da)
2.30
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
EC50 1 meas.
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.0 | 6.655 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of acetylcholinesterase. | 1738151 |
| Acetylcholinesterase | IC50 | = | 4900.0 | nM | 5.31 | IC50 against acetylcholinesterase; value ranges from 1-4900 nM. | 1738151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2033592 | 10.1021/jm00109a021 | ADMET | 3 |
| 17544548 | 10.1016/j.ejmech.2007.04.002 | ADMET | 3 |
| 1738151 | 10.1021/jm00081a022 | Acetylcholinesterase | 2 |
| 15916423 | 10.1021/jm0491187 | Endolysin | 1 |
| 17629592 | 10.1016/j.ejmech.2007.05.007 | No relevant target | 1 |
| 1271417 | 10.1021/jm00227a031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine