Compound Detail
CHEMBL4649867
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Basic Information
| ChEMBL ID | CHEMBL4649867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTLGBSYAFABUCJ-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
382.3
MW (Da)
3.76
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.18
Kd 1 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | Kd | 8.07 | 8.07 | 8.5 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.18 | 7.16 | 65.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1653.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1140.0 | nM | Mus musculus |
| Ka | 1.0 | 10'-5/M/s | Homo sapiens |
| MRT | 3.0 | hr | Mus musculus |
| T1/2 | 4.433 | hr | Homo sapiens |
| T1/2 | 2.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | Kd | = | 8.48 | nM | 8.07 | Binding affinity to His-tagged recombinant human HDAC8 by SPR assay | 32672458 |
| Histone deacetylase 8 | IC50 | = | 65.5 | nM | 7.18 | Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculov... | 32672458 |
| Histone deacetylase 8 | IC50 | = | 72.8 | nM | 7.14 | Binding affinity to human HDAC8 pre-incubated for 10 mins before FITC-M344 addit... | 32672458 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32672458 | 10.1021/acs.jmedchem.0c01025 | Histone deacetylase 8 | 6 |
| 32672458 | 10.1021/acs.jmedchem.0c01025 | ADMET | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine