Compound Detail
CHEMBL1224557
BENZENEMETHANETHIOL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1224557 |
| Name | BENZENEMETHANETHIOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UENWRTRMUIOCKN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
124.2
MW (Da)
2.12
ALogP
1
HBA
1
HBD
0.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.77 | 5.33 | 1700.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of indoleamine-2,3-dioxygenase | 20688518 |
| Unchecked | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of Bacillus cereus metallo-beta-lactamase BcII | 24583353 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibi... | 20688518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20688518 | 10.1016/j.bmcl.2010.07.025 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 24583353 | 10.1016/j.ejmech.2014.02.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine