Compound Detail
CHEMBL90106
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Basic Information
| ChEMBL ID | CHEMBL90106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJNZVXWSDLXUFD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
213.2
MW (Da)
1.01
ALogP
5
HBA
2
HBD
109.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thiopurine S-methyltransferase CHEMBL2500 | IC50 | 5.05 | 5.05 | 8912.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thiopurine S-methyltransferase | IC50 | = | 8912.51 | nM | 5.05 | Inhibition of purified human kidney thiopurine methyltransferase (TPMT) | 3950915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7069704 | 10.1021/jm00345a012 | Catechol O-methyltransferase | 3 |
| 3950915 | 10.1021/jm00153a009 | Thiopurine S-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine