Compound Detail
CHEMBL5440471
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCN(CC)CC5)n4)cc3OC)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5440471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXIVJKRPGLBHPH-HSZRJFAPSA-N |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
3.92
ALogP
11
HBA
1
HBD
116.0
PSA (Ų)
0.40
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.67 | 7.67 | 21.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.92 | 6.92 | 118.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 175.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 165.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 96.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 173.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.1323 | hr | Homo sapiens |
| T1/2 | 0.2417 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.55 | nM | 9.26 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 36889251 |
| MDA-MB-231 | IC50 | = | 21.2 | nM | 7.67 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 to 96... | 36889251 |
| MCF7 | IC50 | = | 35.49 | nM | 7.45 | Antiproliferative activity against human MCF7 cells incubated for 72 to 96 hrs b... | 36889251 |
| MV4-11 | IC50 | = | 79.0 | nM | 7.1 | Antiproliferative activity against human MV4-11 cells incubated for 72 to 96 hrs... | 36889251 |
| HCT-116 | IC50 | = | 118.9 | nM | 6.92 | Antiproliferative activity against human HCT-116 cells incubated for 72 to 96 hr... | 36889251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36889251 | 10.1016/j.ejmech.2023.115242 | ADMET | 6 |
| 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