Compound Detail
CHEMBL5397283
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Basic Information
| ChEMBL ID | CHEMBL5397283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DODVGTHDEMMYPW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
6.05
ALogP
3
HBA
3
HBD
88.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Kd 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | Kd | 8.13 | 8.13 | 7.4 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 26.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 4.633 | hr | Mus musculus |
| T1/2 | 1.133 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | Kd | = | 7.4 | nM | 8.13 | Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC ass... | 36701569 |
| Cyclin-dependent kinase 2 | IC50 | = | 87.0 | nM | 7.06 | Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... | 36701569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36701569 | 10.1021/acs.jmedchem.2c01731 | ADMET | 6 |
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Cyclin-dependent kinase 2 | 2 |
| 36701569 | 10.1021/acs.jmedchem.2c01731 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine