Compound Detail
CHEMBL4128542
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C[C@@H](N[C@@H]1CCCN(c2cccc(OC(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4128542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOUIRXMKXKYCHY-WGMYLSDTSA-N |
| Parent Compound | CHEMBL4302632 |
| Active Moiety | CHEMBL4302632 |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
6.06
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.72
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL2516 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Extracellular calcium-sensing receptor CHEMBL1878 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 370.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 231.0 | 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 | = | 1.4 | nM | 8.85 | Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH ... | 29724589 |
| Extracellular calcium-sensing receptor | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human CaSR expressed in CHO cells assessed as increase in in... | 29724589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29724589 | 10.1016/j.bmcl.2018.04.055 | Cytochrome P450 2D6 | 3 |
| 29724589 | 10.1016/j.bmcl.2018.04.055 | ADMET | 2 |
| 29724589 | 10.1016/j.bmcl.2018.04.055 | Extracellular calcium-sensing receptor | 2 |
Data from ChEMBL 36 via Core Engine