Compound Detail
CHEMBL209972
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Basic Information
| ChEMBL ID | CHEMBL209972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYVLILNTQOASQD-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.2
MW (Da)
4.25
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
| LS174T CHEMBL614097 | IC50 | 4.05 | 4.05 | 89000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 66000.0 | nM | 4.18 | Antiproliferative activity against PC3 cells | 16750360 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of Cdk4/Cyclin D1 | 16750360 |
| LS174T | IC50 | = | 89000.0 | nM | 4.05 | Antiproliferative activity against LS174T cells | 16750360 |
| A549 | IC50 | = | 91000.0 | nM | 4.04 | Antiproliferative activity against A549 cells | 16750360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750360 | 10.1016/j.bmcl.2006.05.065 | PC-3 | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | Calu-1 | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | A549 | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | LS174T | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | Calf thymus DNA | 1 |
| 16750360 | 10.1016/j.bmcl.2006.05.065 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine