Compound Detail
CHEMBL1092882
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O=C1Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc(c32)N1
Basic Information
| ChEMBL ID | CHEMBL1092882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHLIRPJERFVMBK-MUUNZHRXSA-N |
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
2.74
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.11
Ki 1 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.64 | 10.64 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.11 | 9.355 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.45 | 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 | = | 0.023 | nM | 10.64 | Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.077 | nM | 10.11 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 2.5 | nM | 8.6 | 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