Compound Detail
CHEMBL155320
4-NITROTOLUENE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL155320 |
| Name | 4-NITROTOLUENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPTVNYMJQHSSEA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
137.1
MW (Da)
1.90
ALogP
2
HBA
0
HBD
43.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.0 | 6.155 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 100.0 | nM | 7.0 | 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 |
|---|---|---|---|
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 540 |
| 1738151 | 10.1021/jm00081a022 | Acetylcholinesterase | 2 |
| 31091098 | 10.1021/acs.jmedchem.9b00604 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine