Compound Detail
CHEMBL4084219
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CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cn3)nc2n1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4084219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMQQNMGBNSSBLM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.17
ALogP
9
HBA
4
HBD
154.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.37 | 6.37 | 423.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3... | 29518312 |
| Histone deacetylase 1 | IC50 | = | 423.0 | nM | 6.37 | Inhibition of HDAC1 (unknown origin) | 29518312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29518312 | 10.1021/acs.jmedchem.8b00209 | Histone deacetylase 1 | 2 |
| 29518312 | 10.1021/acs.jmedchem.8b00209 | CDK4/Cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine