Compound Detail
CHEMBL3329777
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COc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL3329777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZLMSTWEFNEKMF-BUHFOSPRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
6.94
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.54
Ki 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | Ki | = | 210.0 | nM | 6.68 | Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... | 25148392 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... | 25148392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25148392 | 10.1021/jm5009314 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine