Compound Detail
CHEMBL4454044
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Basic Information
| ChEMBL ID | CHEMBL4454044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYPAWUMVEPMZMD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
3.40
ALogP
8
HBA
1
HBD
70.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.41 | 5.41 | 3897.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 5.13 | 5.13 | 7450.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.06 | 5.06 | 8780.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.92 | 4.92 | 11890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 1030.0 | nM | 5.99 | Growth inhibition of human BT-549 cells assessed as cell viability measured afte... | 34538051 |
| Cyclin-dependent kinase 2 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CDK2 (unknown origin) | 31514062 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 3897.0 | nM | 5.41 | Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... | 32150405 |
| Cyclin-dependent kinase 9 | IC50 | = | 7450.0 | nM | 5.13 | Inhibition of CDK9 (unknown origin) | 31514062 |
| MDA-MB-468 | IC50 | = | 8780.0 | nM | 5.06 | Growth inhibition of human MDA-MB-468 cells assessed as cell viability measured ... | 34538051 |
| MDA-MB-231 | IC50 | = | 11890.0 | nM | 4.92 | Growth inhibition of human MDA-MB-231 cells assessed as cell viability measured ... | 34538051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 7 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 1 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 2 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 4 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 6 | 1 |
| 31514062 | 10.1016/j.ejmech.2019.111641 | Cyclin-dependent kinase 9 | 1 |
| 32150405 | 10.1021/acs.jmedchem.9b01985 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 32150405 | 10.1021/acs.jmedchem.9b01985 | Cyclin-dependent kinase 7 | 1 |
| 34538051 | 10.1021/acs.jmedchem.1c01350 | MDA-MB-468 | 1 |
| 34538051 | 10.1021/acs.jmedchem.1c01350 | BT-549 | 1 |
| 34538051 | 10.1021/acs.jmedchem.1c01350 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine