Compound Detail
CHEMBL488065
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COc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1
Basic Information
| ChEMBL ID | CHEMBL488065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBCGRQKWRZFRCB-JOCHJYFZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
1.00
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Ki 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 120.0 | nM | 6.92 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 1500.0 | nM | 5.82 | Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... | 18947992 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947992 | 10.1016/j.bmcl.2008.10.019 | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine