Compound Detail
CHEMBL5202595
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Basic Information
| ChEMBL ID | CHEMBL5202595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORRALXXDFMZZIR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
3.21
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 24.6 | nM | 7.61 | Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus s... | 35119267 |
| Unchecked | IC50 | = | 137.0 | nM | 6.86 | Competitive inhibition of N-terminal His-SUMO tagged zebra fish recombinant HDAC... | 35119267 |
| MV4-11 | IC50 | = | 520.0 | nM | 6.28 | Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth in... | 35119267 |
| MM1.S | IC50 | = | 690.0 | nM | 6.16 | 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 | 3 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 6 | 2 |
| 35119267 | 10.1021/acs.jmedchem.1c01585 | Histone deacetylase 3 | 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