Compound Detail
CHEMBL5564312
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CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL5564312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHAZMUIBGZEWFT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.49
ALogP
4
HBA
5
HBD
119.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... | 38236416 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.52 | nM | 9.28 | Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... | 38236416 |
| Histone deacetylase 6 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... | 38236416 |
| Histone deacetylase 3 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... | 38236416 |
| Histone deacetylase 2 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincu... | 38236416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Bifunctional epoxide hydrolase 2 | 2 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 2 | 2 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 6 | 2 |
| 38236416 | 10.1021/acs.jmedchem.3c02006 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine