Compound Detail
CHEMBL3692665
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Basic Information
| ChEMBL ID | CHEMBL3692665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTZFUFARAWDPGC-GFCCVEGCSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.36
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.0 | 7.72 | 10.0 | 3 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.18 | 5.18 | 6550.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 66.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition Assay: Human recombinant HDAC4 was expressed in full length form (aa ... | - |
| Histone deacetylase 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... | 33738065 |
| Histone deacetylase 4 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC ... | 33738065 |
| Histone deacetylase 1 | IC50 | = | 6550.0 | nM | 5.18 | Inhibition Assay: A similar assay procedure as described in Test 2 was used for ... | - |
| Histone deacetylase 6 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition Assay: A similar assay procedure as described in Test 2 was used for ... | - |
| Unchecked | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of Class 1/2b HDAC in human Jurkat E6.1 cells using Boc-Lys-(Ac)-AMC ... | 33738065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738065 | 10.1021/acsmedchemlett.0c00532 | Histone deacetylase 4 | 2 |
| 33738065 | 10.1021/acsmedchemlett.0c00532 | Unchecked | 2 |
| 33738065 | 10.1021/acsmedchemlett.0c00532 | ADMET | 2 |
| 33738065 | 10.1021/acsmedchemlett.0c00532 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine