Compound Detail
CHEMBL5403446
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CCC(CC)NCc1nnc(-c2ccc(Nc3ncc4c(n3)N(C3CCCC3)[C@H](CC)C(=O)N4C)c(OC)c2)o1
Basic Information
| ChEMBL ID | CHEMBL5403446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEBLZSXSCDJPDA-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
5.06
ALogP
10
HBA
2
HBD
121.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.45 | 6.45 | 356.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.69 | nM | 9.16 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 36889251 |
| MCF7 | IC50 | = | 356.0 | nM | 6.45 | Antiproliferative activity against human MCF7 cells incubated for 72 to 96 hrs b... | 36889251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36889251 | 10.1016/j.ejmech.2023.115242 | Serine/threonine-protein kinase PLK1 | 1 |
| 36889251 | 10.1016/j.ejmech.2023.115242 | MCF7 | 1 |
| 36889251 | 10.1016/j.ejmech.2023.115242 | HCT-116 | 1 |
| 36889251 | 10.1016/j.ejmech.2023.115242 | MDA-MB-231 | 1 |
| 36889251 | 10.1016/j.ejmech.2023.115242 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine