Compound Detail
CHEMBL421109
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Basic Information
| ChEMBL ID | CHEMBL421109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYNIUBZKEWJOJP-RBBKRZOGSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
430.0
MW (Da)
4.66
ALogP
6
HBA
1
HBD
62.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.48
Ki 1 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase CHEMBL4981 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| Heme oxygenase 1 CHEMBL5035 | IC50 | 6.48 | 6.4133 | 330.0 | 3 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 5.3 | 5.1667 | 5000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lanosterol 14-alpha demethylase | Ki | = | 117.0 | nM | 6.93 | Apparent Ki for rat Lanosterol 14-alpha demethylase | 8340925 |
| Heme oxygenase 1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction ... | 19268600 |
| Heme oxygenase 1 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins ... | 31550661 |
| Heme oxygenase 1 | IC50 | = | 520.0 | nM | 6.28 | In vitro inhibitory concentration against heme oxygenase 1 from rat spleen | 15713406 |
| Heme oxygenase 2 | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibitory concentration against heme oxygenase 2 from rat brain | 15713406 |
| Heme oxygenase 2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction a... | 19268600 |
| Heme oxygenase 2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins f... | 31550661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8340925 | 10.1021/jm00067a022 | Cricetinae gen. sp. | 10 |
| 8340925 | 10.1021/jm00067a022 | Lanosterol 14-alpha demethylase | 1 |
| 15713406 | 10.1016/j.bmcl.2004.12.075 | Heme oxygenase 1 | 1 |
| 15713406 | 10.1016/j.bmcl.2004.12.075 | Heme oxygenase 2 | 1 |
| 15713406 | 10.1016/j.bmcl.2004.12.075 | Unchecked | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 1 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Heme oxygenase 2 | 1 |
| 19268600 | 10.1016/j.bmc.2009.01.078 | Unchecked | 1 |
| 31550661 | 10.1016/j.ejmech.2019.111703 | Heme oxygenase 1 | 1 |
| 31550661 | 10.1016/j.ejmech.2019.111703 | Heme oxygenase 2 | 1 |
Data from ChEMBL 36 via Core Engine