Compound Detail
CHEMBL5289831
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Basic Information
| ChEMBL ID | CHEMBL5289831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEAHEHGJIOBHIK-VQHVLOKHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.27
ALogP
5
HBA
2
HBD
84.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of HDAC (unknown origin) | 32791404 |
| PC-3 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by M... | 32791404 |
| SW-620 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human SW620 cells assessed as inhibition of cell growth by ... | 32791404 |
| NCI-H23 | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human NCI-H23 cells assessed as inhibition of cell growth b... | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32791404 | 10.1016/j.ejmech.2020.112679 | PC-3 | 2 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | SW-620 | 2 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | NCI-H23 | 2 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine