Compound Detail
CHEMBL3794485
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL3794485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTGGTYDBCHEPE-LZJOCLMNSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
3.84
ALogP
5
HBA
2
HBD
84.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Kd 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.52 | 7.17 | 30.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | Kd | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 36.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 73.33 | mL.min-1.kg-1 | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 3.0 | hr | Mus musculus |
| Tmax | 0.25 | 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 | = | 30.0 | nM | 7.52 | Inhibition of HDAC4 catalytic domain (unknown origin) using Boc-Lys(TFA)-AMC as ... | 26819662 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Biochemical Assay: The potency of Class IIa Histone Deacetylase (HDAC) inhibitor... | - |
| Histone deacetylase 4 | Kd | = | 80.0 | nM | 7.1 | Binding affinity to HDAC4 catalytic domain (unknown origin) by surface plasmon r... | 26819662 |
| Histone deacetylase 4 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of HDAC4 in human Jurkat E6-1 cells using Lys-TFA as substrate | 26819662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Mus musculus | 4 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Histone deacetylase 4 | 3 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Plasma | 3 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Brain | 3 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Muscle | 3 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | MDCK | 2 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | ADMET | 1 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | No relevant target | 1 |
| 26819662 | 10.1021/acsmedchemlett.5b00302 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine