Compound Detail
CHEMBL1783764
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CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)ccc1C#N
Basic Information
| ChEMBL ID | CHEMBL1783764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBKBBMNRMOKHRT-HCIUYCJNSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
4.54
ALogP
5
HBA
3
HBD
102.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| Fu | 0.00176 | - | Rattus norvegicus |
| Fu | 0.0322 | - | Rattus norvegicus |
| Fu | 0.0104 | - | Rattus norvegicus |
| Fu | 0.00108 | - | Rattus norvegicus |
| Fu | 0.00258 | - | Rattus norvegicus |
| Fu | 0.00211 | - | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| Vd | 5.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 6.0 | nM | 8.22 | Negative allosteric modulator activity at human recombinant calcium sensing rece... | 19442519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31732255 | 10.1016/j.ejmech.2019.111813 | ADMET | 18 |
| 19442519 | 10.1016/j.bmcl.2009.04.044 | Rattus norvegicus | 5 |
| 19442519 | 10.1016/j.bmcl.2009.04.044 | Liver microsomes | 2 |
| 19442519 | 10.1016/j.bmcl.2009.04.044 | No relevant target | 1 |
| 19442519 | 10.1016/j.bmcl.2009.04.044 | Extracellular calcium-sensing receptor | 1 |
Data from ChEMBL 36 via Core Engine