Compound Detail
CHEMBL1783936
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C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccccc1C1CC2CC1C1C(C(=O)O)C21
Basic Information
| ChEMBL ID | CHEMBL1783936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDKRHKYQJHCYEN-XJHGNMNBSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
5.37
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.37
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 3500.0 | nM | 5.46 | Negative allosteric modulator activity at human recombinant calcium sensing rece... | 19442519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19442519 | 10.1016/j.bmcl.2009.04.044 | Liver microsomes | 2 |
| 19442519 | 10.1016/j.bmcl.2009.04.044 | Extracellular calcium-sensing receptor | 1 |
Data from ChEMBL 36 via Core Engine