Compound Detail
CHEMBL272041
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL272041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCQRLHQHKFKTQE-HCTDMSSWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
418.6
MW (Da)
6.08
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.24
EC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin D3 receptor CHEMBL1977 | EC50 | 5.83 | 5.83 | 1490.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 2 CHEMBL1293227 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Vitamin D3 receptor CHEMBL1977 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.22 | 4.22 | 59500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin D3 receptor | EC50 | = | 1490.0 | nM | 5.83 | Agonist activity at VP16 tagged-VDR-LBD (unknown origin) expressed in HEK293T ce... | 26774929 |
| Ubiquitin carboxyl-terminal hydrolase 2 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of human USP2A (258 to 605 residues) expressed in Escherichia coli BL... | 38452725 |
| Vitamin D3 receptor | IC50 | = | 11000.0 | nM | 4.96 | Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia co... | 26774929 |
| Plasmodium falciparum | IC50 | = | 59500.0 | nM | 4.22 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ... | 26063305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774929 | 10.1016/j.ejmech.2016.01.002 | Vitamin D3 receptor | 6 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | ADMET | 3 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Trypanosoma brucei brucei | 3 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Plasmodium falciparum | 3 |
| 31300316 | 10.1016/j.bmc.2019.07.003 | Vitamin D3 receptor | 2 |
| 18307294 | 10.1021/jm7015864 | G-protein coupled bile acid receptor 1 | 1 |
| 18307294 | 10.1021/jm7015864 | Bile acid receptor | 1 |
| 26774929 | 10.1016/j.ejmech.2016.01.002 | ADMET | 1 |
| 33369416 | 10.1021/acs.jmedchem.0c01420 | Vitamin D3 receptor | 1 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | Ubiquitin carboxyl-terminal hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine