Compound Detail
CHEMBL5079136
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FC(F)(F)c1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
Basic Information
| ChEMBL ID | CHEMBL5079136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJIXKBNNYAEGKH-FPOVZHCZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 1 |
| 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 Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin for... | 34472337 |
| Heme oxygenase 2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin form... | 34472337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Heme oxygenase 2 | 1 |
| 34472337 | 10.1021/acs.jmedchem.1c00633 | Heme oxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine