Compound Detail
CHEMBL451298
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Basic Information
| ChEMBL ID | CHEMBL451298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAHWXTXIQYBMGR-PDGQHHTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.3
MW (Da)
3.46
ALogP
5
HBA
3
HBD
91.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human HCT116 cells after 3 days by SRB assay | 19317452 |
| MCF7 | IC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human MCF7 cells after 3 days by SRB assay | 19317452 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 19300.0 | nM | 4.71 | Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi... | 19317452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317452 | 10.1021/jm801026e | MCF7 | 1 |
| 19317452 | 10.1021/jm801026e | HCT-116 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 2 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine