Compound Detail
CHEMBL5745025
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Cc1cc(Oc2ccc(C(=O)NCC(=O)N3[C@H](c4cccc(Cl)c4)CC[C@@H]3C(C)(C)C#N)nc2C)c(=O)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL5745025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAGMCWBWSUHHDJ-XUZZJYLKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
4.24
ALogP
7
HBA
2
HBD
141.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.3
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.05 | nM | 10.3 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.1 | nM | 10.0 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
Data from ChEMBL 36 via Core Engine