Compound Detail
CHEMBL3355538
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CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL3355538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIEFUTLSNLZAGA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
5.20
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1299 CHEMBL612255 | EC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5100.12 | ng.hr.mL-1 | Mus musculus |
| CL | 16.17 | mL.min-1.kg-1 | Mus musculus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 3.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1299 | EC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human NCI-H1299 cells assessed as cell viability after 72 h... | 25589931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25589931 | 10.1021/ml5002745 | Mus musculus | 4 |
| 25589931 | 10.1021/ml5002745 | Wee1-like protein kinase | 2 |
| 25589931 | 10.1021/ml5002745 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine