Compound Detail
CHEMBL89826
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Basic Information
| ChEMBL ID | CHEMBL89826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKPMZMJYQDNWDG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
247.0
MW (Da)
1.86
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thiopurine S-methyltransferase CHEMBL2500 | IC50 | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thiopurine S-methyltransferase | IC50 | = | 3019.95 | nM | 5.52 | Inhibition of purified human kidney thiopurine methyltransferase (TPMT) | 3950915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7069704 | 10.1021/jm00345a012 | Catechol O-methyltransferase | 2 |
| 3950915 | 10.1021/jm00153a009 | Thiopurine S-methyltransferase | 1 |
| 15217289 | 10.1021/np030546+ | A549 | 1 |
| 15217289 | 10.1021/np030546+ | BGC-823 | 1 |
| 15217289 | 10.1021/np030546+ | MCF7 | 1 |
| 15217289 | 10.1021/np030546+ | Bel-7402 | 1 |
| 15217289 | 10.1021/np030546+ | HCT-8 | 1 |
| 15217289 | 10.1021/np030546+ | Staphylococcus aureus | 1 |
| 15217289 | 10.1021/np030546+ | Escherichia coli | 1 |
| 15217289 | 10.1021/np030546+ | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine