Compound Detail
CHEMBL115468
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Basic Information
| ChEMBL ID | CHEMBL115468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRZGPWOEHDOVMC-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
187.2
MW (Da)
1.96
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.85
Kd 2 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 4.37 | 4.37 | 42657.9 | 3 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Stromelysin-1 CHEMBL283 | Kd | 4.3 | 4.3 | 50000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human HDAC8 by [3H]acetyl histone peptide assay | 17346959 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 43000.0 | nM | 4.37 | In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia c... | 2308149 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 42657.95 | nM | 4.37 | Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat baso... | 2308149 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 43000.0 | nM | 4.37 | In vitro inhibitory activity against RBL-1 5-LO | 3820229 |
| Stromelysin-1 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Stromelysin (MMP-3) | 12477346 |
| Stromelysin-1 | Kd | = | 50000.0 | nM | 4.3 | Dissociation constant for Matrix Metalloprotease-3 (MMP-3) | 15214773 |
| Stromelysin-1 | Kd | = | 50000.0 | nM | 4.3 | Binding to stromelysin (MMP-3) in place of acetohydroxamic acid. | 12477346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2308149 | 10.1021/jm00165a017 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 12477346 | 10.1021/jm020160g | Stromelysin-1 | 2 |
| 15214773 | 10.1021/jm040031v | Stromelysin-1 | 1 |
| 3820229 | 10.1021/jm00386a022 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 17346959 | 10.1016/j.bmcl.2007.02.064 | Histone deacetylase 8 | 1 |
| 17346959 | 10.1016/j.bmcl.2007.02.064 | Histone deacetylase 1 | 1 |
| 17346959 | 10.1016/j.bmcl.2007.02.064 | Histone deacetylase 6 | 1 |
| 29983281 | 10.1016/j.bmc.2018.06.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine