Compound Detail
CHEMBL3793932
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O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3793932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDTXYXHMSVMLET-HLIPFELVSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.26
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 4 CHEMBL3524 | IC50 | 7.4 | 6.975 | 40.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 258.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 56.0 | mL.min-1.kg-1 | Homo sapiens |
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 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 | IC50 | = | 280.0 | nM | 6.55 | 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 | Histone deacetylase 4 | 2 |
| 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