Compound Detail
CHEMBL421087
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Basic Information
| ChEMBL ID | CHEMBL421087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUWAGZUDXHNNFN-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
3.36
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.47 | 5.47 | 3420.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.23 | 5.23 | 5830.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 260.0 | nM | 6.58 | Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring the... | 14552791 |
| NCI-H460 | IC50 | = | 3420.0 | nM | 5.47 | Inhibition of human NCI-H460 (lung) carcinoma cell proliferation | 14552791 |
| HCT-116 | IC50 | = | 5830.0 | nM | 5.23 | Inhibition of human HCT(colon) carcinoma cell proliferation | 14552791 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 8500.0 | nM | 5.07 | Inhibitory activity against CDK5/p25 | 16420063 |
| Glycogen synthase kinase-3 | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory activity against GSK3 from porcine brain | 16420063 |
| Unchecked | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory activity against CDK1/Cyclin B from starfish oocytes | 16420063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16480264 | 10.1021/jm0580297 | Vascular endothelial growth factor receptor 2 | 2 |
| 16480264 | 10.1021/jm0580297 | Angiopoietin-1 receptor | 2 |
| 16480264 | 10.1021/jm0580297 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 16420063 | 10.1021/jm050945x | Unchecked | 2 |
| 16480264 | 10.1021/jm0580297 | Epidermal growth factor receptor | 2 |
| 16480264 | 10.1021/jm0580297 | Protein kinase C iota type | 2 |
| 16480264 | 10.1021/jm0580297 | Cyclin-dependent kinase 2/cyclin E | 2 |
| 16480264 | 10.1021/jm0580297 | Cyclin-dependent kinase 1/cyclin B | 2 |
| 16480264 | 10.1021/jm0580297 | Cyclin-dependent kinase 4/cyclin D1 | 2 |
| 16480264 | 10.1021/jm0580297 | CDK6/cyclin D1 | 2 |
| 16480264 | 10.1021/jm0580297 | Protein kinase C alpha type | 2 |
| 16480264 | 10.1021/jm0580297 | Protein kinase C epsilon type | 2 |
| 16480264 | 10.1021/jm0580297 | Protein kinase C gamma type | 2 |
| 16290935 | 10.1016/j.bmcl.2005.10.099 | Poly [ADP-ribose] polymerase 1 | 1 |
| 14552791 | 10.1016/s0960-894x(03)00791-1 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 16420063 | 10.1021/jm050945x | Glycogen synthase kinase-3 | 1 |
| 16420063 | 10.1021/jm050945x | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 16420063 | 10.1021/jm050945x | CEM/C2 | 1 |
| 16420063 | 10.1021/jm050945x | CCRF-CEM | 1 |
| 14552791 | 10.1016/s0960-894x(03)00791-1 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine