Compound Detail
CHEMBL3109985
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Basic Information
| ChEMBL ID | CHEMBL3109985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFVVXZLMBWETAN-VAMGGRTRSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
4.22
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.4 | 7.1067 | 40.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 36.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 71.0 | mL.min-1.kg-1 | Mus musculus |
| F | 73.0 | % | Mus musculus |
| Fu | 0.0037 | - | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... | 24261862 |
| Histone deacetylase 4 | IC50 | = | 40.0 | nM | 7.4 | Inhibition Assay: 5 μl of each solution of 1:20 diluted compound from above is t... | - |
| Histone deacetylase 4 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... | 24261862 |
| Cytochrome P450 2C9 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of human CYP2C9 | 24261862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24261862 | 10.1021/jm4011884 | Mus musculus | 4 |
| 24261862 | 10.1021/jm4011884 | Muscle | 3 |
| 24261862 | 10.1021/jm4011884 | Brain | 3 |
| 24261862 | 10.1021/jm4011884 | Plasma | 3 |
| 24261862 | 10.1021/jm4011884 | ADMET | 3 |
| 24261862 | 10.1021/jm4011884 | Histone deacetylase 4 | 3 |
| 24261862 | 10.1021/jm4011884 | Nucleic Acid | 2 |
| 24261862 | 10.1021/jm4011884 | Molecular identity unknown | 1 |
| 24261862 | 10.1021/jm4011884 | Cytochrome P450 2D6 | 1 |
| 24261862 | 10.1021/jm4011884 | Cytochrome P450 2C19 | 1 |
| 24261862 | 10.1021/jm4011884 | Cytochrome P450 2C9 | 1 |
| 24261862 | 10.1021/jm4011884 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine