Compound Detail
CHEMBL4867107
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Basic Information
| ChEMBL ID | CHEMBL4867107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSRYXGSLNYBDRQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
4.89
ALogP
7
HBA
1
HBD
66.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 2.0 | nM | 8.7 | Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)... | 34423975 |
| NCI-H23 | IC50 | = | 226.0 | nM | 6.65 | Antiproliferative activity against human NCI-H23 cells assessed as reduction in ... | 34423975 |
| Cytochrome P450 3A4 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of CYP3A4 (unknown origin) | 34423975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34423975 | 10.1021/acs.jmedchem.1c01121 | ADMET | 5 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | Wee1-like protein kinase | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | NCI-H23 | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | No relevant target | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine