Compound Detail
CHEMBL5439937
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN(C)CCN(C)C)o4)cc3OC)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5439937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEGJXEBDPRUGAW-JOCHJYFZSA-N |
5
Targets
5
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.78
ALogP
11
HBA
1
HBD
116.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.21 | 7.21 | 62.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.1 | 7.1 | 79.2 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.08 | 7.08 | 82.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13483.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5030.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 31.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 68.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.71 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2197.94 | nM | Rattus norvegicus |
| F | 26.7 | % | Rattus norvegicus |
| T1/2 | 0.6933 | hr | Homo sapiens |
| T1/2 | 0.6083 | hr | Rattus norvegicus |
| T1/2 | 4.26 | hr | Rattus norvegicus |
| T1/2 | 4.15 | hr | Rattus norvegicus |
| Tmax | 6.67 | 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 | = | 0.64 | nM | 9.19 | Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substra... | 36889251 |
| MCF7 | IC50 | = | 11.7 | nM | 7.93 | Antiproliferative activity against human MCF7 cells incubated for 72 to 96 hrs b... | 36889251 |
| MDA-MB-231 | IC50 | = | 62.1 | nM | 7.21 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 to 96... | 36889251 |
| HCT-116 | IC50 | = | 79.2 | nM | 7.1 | Antiproliferative activity against human HCT-116 cells incubated for 72 to 96 hr... | 36889251 |
| MV4-11 | IC50 | = | 82.7 | nM | 7.08 | Antiproliferative activity against human MV4-11 cells incubated for 72 to 96 hrs... | 36889251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36889251 | 10.1016/j.ejmech.2023.115242 | ADMET | 17 |
| 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