Compound Detail
CHEMBL5283522
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C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL5283522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOCFOBXGINZDSC-IYBDPMFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
5.02
ALogP
7
HBA
2
HBD
75.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.57 | 5.57 | 2676.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.38 | 5.38 | 4130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in... | 37167712 |
| MV4-11 | IC50 | = | 2676.0 | nM | 5.57 | Antiproliferative activity against human MV4-11 cells incubated for 72 hrs by Ce... | 37167712 |
| T47D | IC50 | = | 4130.0 | nM | 5.38 | Antiproliferative activity against human T47D cells incubated for 72 hrs by Cell... | 37167712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37167712 | 10.1016/j.bmc.2023.117312 | MV4-11 | 1 |
| 37167712 | 10.1016/j.bmc.2023.117312 | Wee1-like protein kinase | 1 |
| 37167712 | 10.1016/j.bmc.2023.117312 | T47D | 1 |
Data from ChEMBL 36 via Core Engine