Compound Detail
CHEMBL132904
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Basic Information
| ChEMBL ID | CHEMBL132904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIAVUCXRGWKBBY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
4.53
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 28800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... | 30234987 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... | 30234987 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 28800.0 | nM | 4.54 | Inhibition of Cyclin-dependent kinase 1-cyclin B from M phase starfish (Marthast... | 12593668 |
| Unchecked | IC50 | = | 28800.0 | nM | 4.54 | Inhibition of Cdk1/cyclin B | 18077363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Unchecked | 4 |
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 26 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Ribosomal protein S6 kinase alpha-3 | 2 |
| 12593668 | 10.1021/jm021090g | ATP-dependent translocase ABCB1 | 2 |
| 12593668 | 10.1021/jm021090g | Cyclin-dependent kinase 5/CDK5 activator 1 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 12593668 | 10.1021/jm021090g | Cyclin-dependent kinase 1/cyclin B | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit gamma | 1 |
| 30234987 | 10.1021/acs.jmedchem.8b00049 | HCT-116 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1G | 1 |
| 12593668 | 10.1021/jm021090g | Tumor Cell line | 1 |
| 18077363 | 10.1073/pnas.0708800104 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 12593668 | 10.1021/jm021090g | IGROV-1 | 1 |
| 11814809 | 10.1016/s0960-894x(01)00769-7 | NCI/ADR-RES | 1 |
| 11814809 | 10.1016/s0960-894x(01)00769-7 | IGROV-1 | 1 |
| 11814809 | 10.1016/s0960-894x(01)00769-7 | SNB-75 | 1 |
| 11814809 | 10.1016/s0960-894x(01)00769-7 | KM12 | 1 |
Data from ChEMBL 36 via Core Engine