Compound Detail
CHEMBL4863657
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CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
Basic Information
| ChEMBL ID | CHEMBL4863657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTSKRAIYVSDBKU-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
3.80
ALogP
10
HBA
2
HBD
104.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 5.24 | 5.24 | 5783.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 22.0 | nM | 7.66 | Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)... | 34423975 |
| NCI-H23 | IC50 | = | 5783.0 | nM | 5.24 | Antiproliferative activity against human NCI-H23 cells assessed as reduction in ... | 34423975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34423975 | 10.1021/acs.jmedchem.1c01121 | Wee1-like protein kinase | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | NCI-H23 | 1 |
Data from ChEMBL 36 via Core Engine