Compound Detail
CHEMBL437029
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C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL437029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KESMZCYRWONIJD-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.43
ALogP
6
HBA
2
HBD
100.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of HDAC1 | 18182289 |
| Histone deacetylase 2 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of HDAC2 | 18182289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 1 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 2 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 3 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 4 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 5 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 6 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 7 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | Histone deacetylase 8 | 1 |
| 18182289 | 10.1016/j.bmcl.2007.12.031 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine