Compound Detail
CHEMBL1689060
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CCc1ccc(C(CC)(CC)NC(=O)c2c(C)nn3c2N[C@@H](c2ccccc2)CC3(C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1689060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDWLAPXXXCPRNP-GJFSDDNBSA-N |
| Parent Compound | CHEMBL1739917 |
| Active Moiety | CHEMBL1739917 |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
6.49
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 247.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 352.3 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 67.15 | nM | Macaca fascicularis |
| Cmax | 186.85 | nM | Rattus norvegicus |
| MRT | 3.44 | hr | Rattus norvegicus |
| MRT | 5.99 | hr | Macaca fascicularis |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 0.94 | nM | 9.03 | Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35... | 21353570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21353570 | 10.1016/j.bmc.2011.02.001 | Cynomolgus monkey | 8 |
| 21353570 | 10.1016/j.bmc.2011.02.001 | Rattus norvegicus | 4 |
| 21353570 | 10.1016/j.bmc.2011.02.001 | Extracellular calcium-sensing receptor | 1 |
| 21353570 | 10.1016/j.bmc.2011.02.001 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine