Compound Detail
CHEMBL378420
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Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCN3CCOCC3)cc2)nn1C(=O)c1c(F)cccc1F
Basic Information
| ChEMBL ID | CHEMBL378420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCAQNCOMJJVZLQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
1.10
ALogP
11
HBA
3
HBD
161.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.68 | 4.68 | 20910.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.29 | 4.29 | 50800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10978.36 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 0.16 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 118.0 | nM | 6.93 | Inhibition of CDK2 | 16682186 |
| Cyclin-dependent kinase 1 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of CDK1 | 16682186 |
| HeLa | IC50 | = | 20910.0 | nM | 4.68 | Antiproliferative activity against human HeLa cells | 16682186 |
| HCT-116 | IC50 | = | 50800.0 | nM | 4.29 | Antiproliferative activity against human HCT116 cells | 16682186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16682186 | 10.1016/j.bmcl.2006.04.071 | Rattus norvegicus | 4 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | No relevant target | 2 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | A-375 | 1 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | HCT-116 | 1 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | HeLa | 1 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | Cyclin-dependent kinase 1 | 1 |
| 16682186 | 10.1016/j.bmcl.2006.04.071 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine