Compound Detail
CHEMBL4074768
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Basic Information
| ChEMBL ID | CHEMBL4074768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJHRFOLLYGNAFT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
3.32
ALogP
6
HBA
4
HBD
119.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial CHEMBL5993 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial CHEMBL4521 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human CYP27B1 expressed in Escherichia coli assessed as reduction ... | 28886997 |
| 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of N-terminal MBP-tagged human CYP24A1 expressed in Escherichia coli ... | 28886997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28886997 | 10.1016/j.bmc.2017.08.036 | Unchecked | 1 |
| 28886997 | 10.1016/j.bmc.2017.08.036 | 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial | 1 |
| 28886997 | 10.1016/j.bmc.2017.08.036 | 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine