Compound Detail
CHEMBL514329
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Cl.O=[N+]([O-])c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Basic Information
| ChEMBL ID | CHEMBL514329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFMUMSAIXOLQLJ-IKGOIYPNSA-N |
| Parent Compound | CHEMBL1187664 |
| Active Moiety | CHEMBL1187664 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.0
MW (Da)
4.98
ALogP
7
HBA
0
HBD
79.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase 1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction ... | 19268600 |
| Heme oxygenase 2 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction a... | 19268600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine