Compound Detail
CHEMBL5199347
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
CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL5199347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QENAKPQKNQSLHJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
5.98
ALogP
8
HBA
2
HBD
82.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 8.99 | 8.99 | 1.0 | 2 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4066.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4066.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 163.0 | nM | Rattus norvegicus |
| Cmax | 295.43 | nM | Rattus norvegicus |
| T1/2 | 19.2 | hr | Rattus norvegicus |
| T1/2 | 19.2 | hr | Rattus norvegicus |
| Tmax | 4.8 | hr | Rattus norvegicus |
| Tmax | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 1.03 | nM | 8.99 | Displacement of tracer 178 from N-terminal GST-fused human WEE1 (215 to 646 resi... | 35051747 |
| Wee1-like protein kinase | IC50 | = | 1.03 | nM | 8.99 | Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin... | 36075370 |
| NCI-H1299 | IC50 | = | 199.0 | nM | 6.7 | Antiproliferative activity against human NCI-H1299 cells assessed as cell growth... | 36075370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051747 | 10.1016/j.ejmech.2022.114109 | ADMET | 4 |
| 36075370 | 10.1016/j.bmcl.2022.128973 | ADMET | 4 |
| 35051747 | 10.1016/j.ejmech.2022.114109 | Wee1-like protein kinase | 1 |
| 36075370 | 10.1016/j.bmcl.2022.128973 | Wee1-like protein kinase | 1 |
| 36075370 | 10.1016/j.bmcl.2022.128973 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine