Compound Detail
CHEMBL5266413
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Basic Information
| ChEMBL ID | CHEMBL5266413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGJQVTFSKOVWQY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.70
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of HDAC2 (unknown origin) | 32791404 |
| PC-3 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M... | 32791404 |
| SW-620 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human SW620 cells assessed as inhibition of cell growth by ... | 32791404 |
| ASPC1 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human ASPC1 cells assessed as inhibition of cell growth by ... | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32791404 | 10.1016/j.ejmech.2020.112679 | PC-3 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase 2 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | SW-620 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | ASPC1 | 1 |
Data from ChEMBL 36 via Core Engine