Compound Detail
CHEMBL101265
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Basic Information
| ChEMBL ID | CHEMBL101265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHICCUXQJBDNRN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
248.0
MW (Da)
1.99
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thiopurine S-methyltransferase CHEMBL2500 | IC50 | 4.12 | 4.12 | 75857.8 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.12 | 4.12 | 75857.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 75857.76 | nM | 4.12 | pI50 was determined | 1527790 |
| Thiopurine S-methyltransferase | IC50 | = | 75857.76 | nM | 4.12 | Inhibition of purified human kidney thiopurine methyltransferase (TPMT) | 3950915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13215 | 10.1021/jm00211a010 | No relevant target | 4 |
| 1527790 | 10.1021/jm00096a014 | ADMET | 3 |
| 8667357 | 10.1021/jm950589q | ADMET | 1 |
| 1527790 | 10.1021/jm00096a014 | No relevant target | 1 |
| 8411009 | 10.1021/jm00072a012 | Unchecked | 1 |
| 3950915 | 10.1021/jm00153a009 | Thiopurine S-methyltransferase | 1 |
| 24900470 | 10.1021/ml300003v | No relevant target | 1 |
| 13215 | 10.1021/jm00211a010 | Neuron | 1 |
Data from ChEMBL 36 via Core Engine