Compound Detail
CHEMBL457177
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Basic Information
| ChEMBL ID | CHEMBL457177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZIPWCFRXVNDNX-MGCOHNPYSA-N |
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.97
ALogP
4
HBA
4
HBD
107.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Spiral organ of cochlea CHEMBL4296537 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 13.0 | nM | 7.89 | Protection against cisplatin-induced cell death in neonatal mouse HEI-OC1 cells ... | 30091915 |
| Cyclin-dependent kinase 2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of CDK2/Cyclin A by radiometric assay | 18656911 |
| CDK2/Cyclin A2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagge... | 30091915 |
| Spiral organ of cochlea | EC50 | = | 28.0 | nM | 7.55 | Protection against cisplatin-induced toxicity in P3 mouse cochlear explants asse... | 30091915 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of CDK1/Cyclin B by radiometric assay | 18656911 |
| HCT-116 | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against human HCT116 cells assessed as cell viability... | 18656911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Mus musculus | 4 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Spiral organ of cochlea | 2 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Cyclin-dependent kinase 2 | 2 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | No relevant target | 2 |
| 18656911 | 10.1021/jm800382h | Cyclin-dependent kinase 2 | 1 |
| 18656911 | 10.1021/jm800382h | HCT-116 | 1 |
| 18656911 | 10.1021/jm800382h | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 18656911 | 10.1021/jm800382h | Mus musculus | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Unchecked | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | CDK2/Cyclin A2 | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Glycogen synthase kinase-3 alpha | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Glycogen synthase kinase-3 beta | 1 |
| 30091915 | 10.1021/acs.jmedchem.8b00669 | Cyclin-dependent kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine