Compound Detail
CHEMBL1272326
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Basic Information
| ChEMBL ID | CHEMBL1272326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOYSCNBYDPTSAA-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
285.4
MW (Da)
3.73
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | Ki | = | 18.0 | nM | 7.75 | Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cycl... | 31307887 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells ... | 21038853 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of human full length GST-tagged CDK2 (1 to 298(end) amino acids)/Cycl... | 31307887 |
| CDK1/Cyclin A | Ki | = | 24.0 | nM | 7.62 | Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... | 31307887 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay | 21038853 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay | 21038853 |
| CDK6/cyclin D3 | Ki | = | 450.0 | nM | 6.35 | Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... | 31307887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21038853 | 10.1021/jm100571n | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 21038853 | 10.1021/jm100571n | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 21038853 | 10.1021/jm100571n | Cyclin-dependent kinase 2/cyclin A | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | Unchecked | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | ADMET | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK4/Cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK6/cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK1/Cyclin A | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine