Compound Detail
CHEMBL5542176
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CC(C)n1c(=O)ccc2nc(Nc3cnc(C#N)c(N[C@H]4CC[C@@H](N)CC4)c3)ncc21
Basic Information
| ChEMBL ID | CHEMBL5542176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPKYXBHNZYFDOO-GASCZTMLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.06
ALogP
9
HBA
3
HBD
134.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.66 | 5.66 | 2185.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.85 | nM | 8.11 | Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins follo... | 38547734 |
| MV4-11 | IC50 | = | 2185.0 | nM | 5.66 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 38547734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38547734 | 10.1016/j.ejmech.2024.116351 | Serine/threonine-protein kinase Chk1 | 2 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine