Compound Detail
CHEMBL5182071
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Basic Information
| ChEMBL ID | CHEMBL5182071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISRXKAWIPSNRQS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.76
ALogP
7
HBA
3
HBD
132.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1250.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.5 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... | 35880755 |
| Cytochrome P450 2C9 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2C9 (unknown origin) | 35880755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35880755 | 10.1021/acs.jmedchem.2c00552 | ADMET | 6 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Cytochrome P450 3A4 | 2 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Cytochrome P450 2D6 | 1 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Cytochrome P450 2C9 | 1 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | 1 |
Data from ChEMBL 36 via Core Engine