Compound Detail
CHEMBL1627206
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C[C@H](CC[S+](=N)([O-])c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1627206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEFGMDVWVYEIPH-CAGZZCQBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
6.09
ALogP
4
HBA
3
HBD
87.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | IC50 | 8.01 | 7.95 | 9.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 9.7 | nM | 8.01 | Inhibition of human CYP24 hydroxylase expressed in V79 cells | 15615534 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human CYP24 hydroxylase expressed in V79 cells | 15615534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615534 | 10.1021/jm040129+ | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine