Compound Detail
CHEMBL3085140
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C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3085140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWWBPPHPGINSED-DKOAIGLASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
5.31
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL3150 | Ki | 10.22 | 10.22 | 0.1 | 2 |
| HL-60 CHEMBL383 | Ki | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | Ki | = | 0.06 | nM | 10.22 | Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR | 21105677 |
| Vitamin D3 receptor | Ki | = | 0.06 | nM | 10.22 | Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells tr... | 21105677 |
| HL-60 | Ki | = | 0.6 | nM | 9.22 | Induction of differentiation of human HL60 cells promyelocytes to monocytes afte... | 21105677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105677 | 10.1021/jm1010447 | Vitamin D3 receptor | 4 |
| 21105677 | 10.1021/jm1010447 | HL-60 | 2 |
| 21105677 | 10.1021/jm1010447 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine