Compound Detail
CHEMBL488083
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Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2-c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL488083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWULCMAYHDVXCU-MUUNZHRXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
2.46
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.58 | 6.975 | 26.0 | 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 | = | 4.3 | nM | 8.37 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 c... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells ... | 18947992 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 426.0 | nM | 6.37 | 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 | 3 |
Data from ChEMBL 36 via Core Engine