Compound Detail
CHEMBL148580
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COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCN(C(=N)N)CC4)cccc2-3)cc1
Basic Information
| ChEMBL ID | CHEMBL148580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXMLFYVKHGTDIW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.75
ALogP
6
HBA
4
HBD
140.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of CDK4 (unknown origin) | 31167153 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 7.0 | nM | 8.15 | Compound was evaluated for inhibition of Cyclin-dependent kinase 2-cyclin E | 12431050 |
| Cyclin-dependent kinase 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of CDK2 (unknown origin) | 31167153 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 26.0 | nM | 7.58 | Compound was evaluated for 50% inhibition of Cyclin-dependent kinase 4-cyclin D1 | 12431050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431050 | 10.1021/jm020171+ | HCT-116 | 2 |
| 12431050 | 10.1021/jm020171+ | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12431050 | 10.1021/jm020171+ | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12431050 | 10.1021/jm020171+ | AG1523 | 1 |
| 31167153 | 10.1016/j.ejmech.2019.05.070 | Cyclin-dependent kinase 4 | 1 |
| 31167153 | 10.1016/j.ejmech.2019.05.070 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine