Compound Detail
CHEMBL5181222
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5181222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZBOZXNEKFYHQT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
3.34
ALogP
6
HBA
3
HBD
120.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984 | IC50 | 8.05 | 7.81 | 9.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7430.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | 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 | = | 9.0 | nM | 8.05 | Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubate... | 35880755 |
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... | 35880755 |
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... | 35880755 |
| Cytochrome P450 2C9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP2C9 (unknown origin) | 35880755 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CYP3A4 (unknown origin) | 35880755 |
| Cytochrome P450 2D6 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP2D6 (unknown origin) | 35880755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35880755 | 10.1021/acs.jmedchem.2c00552 | ADMET | 6 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | 4 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine