Compound Detail
CHEMBL1090515
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CN1C(=O)Cn2c(=O)n(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)c3cccc1c32
Basic Information
| ChEMBL ID | CHEMBL1090515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPGDUEJARULTDS-GDLZYMKVSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
2.76
ALogP
7
HBA
1
HBD
102.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Ki 1 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.39 | 9.39 | 0.4 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.92 | 7.97 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.41 | nM | 9.39 | Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpr... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at human CLR expressed in human HEK293 cells coexpressing hu... | 20299218 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 95.0 | nM | 7.02 | 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 |
Data from ChEMBL 36 via Core Engine