Compound Detail
CHEMBL5200566
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Basic Information
| ChEMBL ID | CHEMBL5200566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJFPFHKFYMNRQP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
452.0
MW (Da)
4.24
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.15
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.61 | 5.61 | 2480.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 4.79 | 4.635 | 16200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human HDAC6 (379 to 382 residues) using RHKKAc fluorogenic peptide... | 35005974 |
| Unchecked | IC50 | = | 1040.0 | nM | 5.98 | Cytotoxicity against mouse GL26 cells assessed as inhibition of cell growth incu... | 35005974 |
| Histone deacetylase 1 | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of human HDAC1 (379 to 382 residues) using RHKKAc-AMC fluorogenic pep... | 35005974 |
| Histone deacetylase 8 | IC50 | = | 2480.0 | nM | 5.61 | Inhibition of human HDAC8 (379 to 382 residues) using RHKKAcKAc-AMC fluorogenic ... | 35005974 |
| Histone deacetylase 2 | IC50 | = | 3630.0 | nM | 5.44 | Inhibition of human HDAC2 (379 to 382 residues) using RHKKAc-AMC fluorogenic pep... | 35005974 |
| U-251 | IC50 | = | 16200.0 | nM | 4.79 | Cytotoxicity against human TMZ-resistant U251 cells assessed as inhibition of ce... | 35005974 |
| U-251 | IC50 | = | 33200.0 | nM | 4.48 | Cytotoxicity against human TMZ-sensitive U251 cells assessed as inhibition of ce... | 35005974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Unchecked | 6 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | ADMET | 5 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | U-251 | 3 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Amine oxidase [flavin-containing] A | 1 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Histone deacetylase 1 | 1 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Histone deacetylase 2 | 1 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Histone deacetylase 6 | 1 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Histone deacetylase 8 | 1 |
| 35005974 | 10.1021/acs.jmedchem.1c01726 | Lysine-specific histone demethylase 1A | 1 |
Data from ChEMBL 36 via Core Engine