Compound Detail
CHEMBL5641600
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COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCCCCCC(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
Basic Information
| ChEMBL ID | CHEMBL5641600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJIDAWKRSBZDFA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
4.93
ALogP
10
HBA
5
HBD
185.7
PSA (Ų)
0.09
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.05 | 7.05 | 88.3 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.47 | 6.47 | 336.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.34 | 6.34 | 459.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 24.6 | nM | 7.61 | Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 37948955 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 88.3 | nM | 7.05 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 37948955 |
| Histone deacetylase 1 | IC50 | = | 336.3 | nM | 6.47 | Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 37948955 |
| Histone deacetylase 2 | IC50 | = | 459.1 | nM | 6.34 | Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 37948955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37948955 | 10.1016/j.ejmech.2023.115915 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 1 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 2 | 1 |
| 37948955 | 10.1016/j.ejmech.2023.115915 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine