Compound Detail
CHEMBL5179046
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CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)cn3)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5179046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZRSKDGQLKJJKC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.65
ALogP
11
HBA
2
HBD
131.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 8.1 | nM | 8.09 | Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3... | 35447031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35447031 | 10.1021/acs.jmedchem.2c00063 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 35447031 | 10.1021/acs.jmedchem.2c00063 | CDK4/Cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine