Compound Detail
CHEMBL2059712
ALISOL B Enter ChEMBL ID:
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C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
Basic Information
| ChEMBL ID | CHEMBL2059712 |
| Name | ALISOL B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBJKHDVRXAVITG-UNPOXIGHSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
5.84
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
EC50 1 meas. best 5.06
Kd 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 CHEMBL4693 | Kd | 4.57 | 4.57 | 27000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | EC50 | = | 8800.0 | nM | 5.06 | Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing... | 31494470 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method | 32030976 |
| Unchecked | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of porcine cerebellar microsomes SERCA2b by enzyme-coupled method | 32030976 |
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Kd | = | 27000.0 | nM | 4.57 | Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactat... | 25993619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22683342 | 10.1016/j.bmcl.2012.05.057 | HepG2 | 1 |
| 24915879 | 10.1016/j.bmcl.2014.05.039 | HepG2 | 1 |
| 25993619 | 10.1021/acs.jnatprod.5b00062 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | 1 |
| 32030976 | 10.1021/acs.jmedchem.9b01509 | Unchecked | 1 |
| 31494470 | 10.1016/j.ejmech.2019.111652 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine