Compound Detail
CHEMBL5289843
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CN1CCN(c2ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5289843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXGLWWSIDPSKTO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
4.55
ALogP
9
HBA
1
HBD
91.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 286.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 148.83 | nM | Rattus norvegicus |
| T1/2 | 8.26 | hr | Rattus norvegicus |
| Tmax | 0.92 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 0.92 | nM | 9.04 | Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin... | 36075370 |
| NCI-H1299 | IC50 | = | 42.0 | nM | 7.38 | Antiproliferative activity against human NCI-H1299 cells assessed as cell growth... | 36075370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36075370 | 10.1016/j.bmcl.2022.128973 | ADMET | 4 |
| 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