Compound Detail
CHEMBL5178922
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Basic Information
| ChEMBL ID | CHEMBL5178922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOSUULXFKWELRP-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
530.4
MW (Da)
5.45
ALogP
8
HBA
3
HBD
115.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.11 | 5.11 | 7850.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.96 | 4.96 | 10910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of HDAC1 (unknown origin) | 33143937 |
| Histone deacetylase 6 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Epidermal growth factor receptor | IC50 | = | 10.3 | nM | 7.99 | Inhibition of EGFR (unknown origin) | 33143937 |
| A-431 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human A-431 cells assessed as cell growth inhibition | 33143937 |
| A549 | IC50 | = | 710.0 | nM | 6.15 | Cytotoxicity against human A549 cells assessed as cell growth inhibition | 33143937 |
| BT-474 | IC50 | = | 5130.0 | nM | 5.29 | Cytotoxicity against human BT-474 cells assessed as cell growth inhibition | 33143937 |
| NCI-H1975 | IC50 | = | 7850.0 | nM | 5.11 | Cytotoxicity against human NCI-H1975 cells assessed as cell growth inhibition | 33143937 |
| SK-BR-3 | IC50 | = | 10910.0 | nM | 4.96 | Cytotoxicity against human SK-BR-3 cells assessed as cell growth inhibition | 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 | A-431 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Epidermal growth factor receptor | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | A549 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | BT-474 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | SK-BR-3 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine