Compound Detail
CHEMBL5208971
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Basic Information
| ChEMBL ID | CHEMBL5208971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZETAQQWYUSODQX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.97
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.32 | 6.32 | 474.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.25 | 5.25 | 5660.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 5.24 | 5.24 | 5750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 474.0 | nM | 6.32 | Inhibition of full length human recombinant HDAC8 expressed in Sf9 baculovirus s... | 35119267 |
| MV4-11 | IC50 | = | 5660.0 | nM | 5.25 | Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... | 35119267 |
| MM1.S | IC50 | = | 5750.0 | nM | 5.24 | Cytotoxicity against human MM1.S cells assessed as inhibition of cell growth inc... | 35119267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Unchecked | 2 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 3 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 6 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 8 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 11 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | MV4-11 | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | MM1.S | 1 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine