Compound Detail
CHEMBL9113
TOLUENE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL9113 |
| Name | TOLUENE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | YXFVVABEGXRONW-UHFFFAOYSA-N |
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications
Molecular Properties
92.1
MW (Da)
2.00
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Hot Flashes
Activity Summary
Kd 6 meas. best 4.15
IC50 2 meas. best 8.28
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.28 | 6.795 | 5.2 | 2 |
| Endolysin CHEMBL5206 | Kd | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.248 | nM | 8.28 | Inhibition of acetylcholinesterase. | 1738151 |
| Acetylcholinesterase | IC50 | = | 4900.0 | nM | 5.31 | IC50 against acetylcholinesterase; value ranges from 1-4900 nM. | 1738151 |
| Endolysin | Kd | = | 71000.0 | nM | 4.15 | Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102E double mutant ex... | 23473072 |
Literature References
Data from ChEMBL 36 via Core Engine