Compound Detail
CHEMBL5196713
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Basic Information
| ChEMBL ID | CHEMBL5196713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDLIHXNMTGWVGE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
330.8
MW (Da)
2.68
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase CHEMBL3984 | IC50 | 9.0 | 8.385 | 1.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 215.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 25.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.4 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 37.0 | % | Rattus norvegicus |
| F | 21.0 | % | Mus musculus |
| F | 33.0 | % | Canis lupus familiaris |
| F | 32.0 | % | Macaca fascicularis |
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 | = | 1.0 | nM | 9.0 | 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 | = | 17.0 | nM | 7.77 | Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... | 35880755 |
| Cytochrome P450 2C9 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of CYP2C9 (unknown origin) | 35880755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35880755 | 10.1021/acs.jmedchem.2c00552 | ADMET | 14 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Cytochrome P450 3A4 | 3 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | 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 |
| 35880755 | 10.1021/acs.jmedchem.2c00552 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine