Compound Detail
CHEMBL1186631
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FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
Basic Information
| ChEMBL ID | CHEMBL1186631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJIXKBNNYAEGKH-PZJWPPBQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
5.49
ALogP
6
HBA
0
HBD
49.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heme oxygenase 1 CHEMBL5035 | IC50 | 5.68 | 5.68 | 2100.0 | 2 |
| Heme oxygenase 2 CHEMBL3348 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heme oxygenase 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as re... | 29454190 |
| Heme oxygenase 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction ... | 30261468 |
| Heme oxygenase 2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as red... | 29454190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Heme oxygenase 1 | 1 |
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Heme oxygenase 2 | 1 |
| 29454190 | 10.1016/j.ejmech.2018.02.007 | Unchecked | 1 |
| 30261468 | 10.1016/j.ejmech.2018.09.048 | Heme oxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine