Compound Detail
CHEMBL5190225
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Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
Basic Information
| ChEMBL ID | CHEMBL5190225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLTCKGIEOKUCSQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
5.87
ALogP
8
HBA
4
HBD
134.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | 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 | = | 1.2 | nM | 8.92 | Inhibition of CDK4 (unknown origin) | 33143937 |
| Histone deacetylase 6 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Histone deacetylase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of HDAC1 (unknown origin) | 33143937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 1 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 6 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Cyclin-dependent kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine