Compound Detail
CHEMBL5639204
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Basic Information
| ChEMBL ID | CHEMBL5639204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSQFVPXFDMKNNT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.46
ALogP
5
HBA
3
HBD
79.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 6.29 | 6.29 | 518.0 | 1 |
| HCCLM3 CHEMBL5465453 | IC50 | 6.11 | 6.11 | 781.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.08 | 6.08 | 834.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.17 | 5.17 | 6732.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.03 | 5.03 | 9359.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 5.87 | nM | 8.23 | Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substr... | 37797564 |
| RPMI-8226 | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... | 37797564 |
| SGC-7901 | IC50 | = | 518.0 | nM | 6.29 | Cytotoxicity against human SGC-7901 cells assessed as inhibition of cell viabili... | 37797564 |
| HCCLM3 | IC50 | = | 781.0 | nM | 6.11 | Cytotoxicity against human HCCLM3 cells assessed as inhibition of cell viability... | 37797564 |
| Histone deacetylase 1 | IC50 | = | 834.0 | nM | 6.08 | Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substr... | 37797564 |
| MDA-MB-468 | IC50 | = | 6732.0 | nM | 5.17 | Cytotoxicity against human MDA-MB-468 cells assessed as inhibition of cell viabi... | 37797564 |
| HCT-116 | IC50 | = | 9359.0 | nM | 5.03 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell viabilit... | 37797564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37797564 | 10.1016/j.ejmech.2023.115833 | Unchecked | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | Histone deacetylase 6 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | Histone deacetylase 1 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | RPMI-8226 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | MDA-MB-468 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | HCT-116 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | HCCLM3 | 1 |
| 37797564 | 10.1016/j.ejmech.2023.115833 | SGC-7901 | 1 |
Data from ChEMBL 36 via Core Engine