Compound Detail
CHEMBL1089433
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
Basic Information
| ChEMBL ID | CHEMBL1089433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POPMFYTWOQSHIL-BDCODIICSA-N |
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.24
ALogP
5
HBA
2
HBD
87.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.28
Ki 1 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.28 | 9.085 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 0.62 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.12 | nM | 9.92 | Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.52 | nM | 9.28 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 1.3 | nM | 8.89 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Rattus norvegicus | 3 |
Data from ChEMBL 36 via Core Engine