Compound Detail
CHEMBL5192067
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CN1CCN(C2CCN(c3ccc(Nc4ncc5c(F)c(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3F)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5192067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHYQVNSQHJHEQK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
5.16
ALogP
9
HBA
2
HBD
85.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.21 | 6.21 | 623.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4581.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4581.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 117.0 | nM | Rattus norvegicus |
| Cmax | 194.12 | nM | Rattus norvegicus |
| T1/2 | 33.4 | hr | Rattus norvegicus |
| T1/2 | 33.4 | hr | Rattus norvegicus |
| Tmax | 6.7 | hr | Rattus norvegicus |
| Tmax | 6.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 10.6 | nM | 7.97 | Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin... | 36075370 |
| NCI-H1299 | IC50 | = | 623.0 | nM | 6.21 | 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 |
| 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