Compound Detail
CHEMBL4754665
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C[C@H](CN1CCC[C@H](OC(F)F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4754665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOGWQNKZBZCDFV-RISCZKNCSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
3.58
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.52 | 8.26 | 3.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 757.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... | 33738065 |
| Histone deacetylase 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC ... | 33738065 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | 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