Compound Detail
CHEMBL217362
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL217362 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YHVVVHLDNQXTEZ-GXTUSLNOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1039.3
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 7.41 | 7.13 | 39.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.39 | 7.38 | 41.0 | 2 |
| Cyclin-A2 CHEMBL2582 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 39.0 | nM | 7.41 | In vitro inhibition of CDK2-cyclin A kinase activity on retinoblastoma protein | 12182847 |
| Unchecked | IC50 | = | 41.0 | nM | 7.39 | Inhibition of p21WAF1 peptide recruitment to CDK 2/cyclin-A complex | 12182847 |
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of competitive binding to cyclin-A kinase complex | 12182847 |
| Cyclin-A2 | IC50 | = | 50.0 | nM | 7.3 | Binding affinity to Cyclin A by competitive binding assay | 16584130 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CDK2/cyclin A | 16584130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12182847 | 10.1016/s0960-894x(02)00508-5 | Unchecked | 2 |
| 12182847 | 10.1016/s0960-894x(02)00508-5 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-A2 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine