Compound Detail
CHEMBL4637798
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Basic Information
| ChEMBL ID | CHEMBL4637798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HALZKCFDBAZJKF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.16
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.23
Kd 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | Kd | 7.97 | 7.97 | 10.8 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.23 | 7.205 | 58.7 | 2 |
| BE(2)-C CHEMBL4483229 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5851.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 7880.0 | nM | Mus musculus |
| Ka | 1.0 | 10'-5/M/s | Homo sapiens |
| MRT | 2.77 | hr | Mus musculus |
| T1/2 | 4.633 | hr | Homo sapiens |
| T1/2 | 4.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | Kd | = | 10.8 | nM | 7.97 | Binding affinity to His-tagged recombinant human HDAC8 by SPR assay | 32672458 |
| Histone deacetylase 8 | IC50 | = | 58.7 | nM | 7.23 | Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| BE(2)-C | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of colony formation in human BE(2)-C cells | 32672458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 8 | 5 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | ADMET | 5 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Unchecked | 3 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 6 | 2 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | No relevant target | 2 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 3 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 11 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 1 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 2 | 1 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | BE(2)-C | 1 |
Data from ChEMBL 36 via Core Engine