Compound Detail
CHEMBL5770083
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COc1cc(C(=O)N[C@H](C)C(=O)N2[C@H](c3cccc(Cl)c3)CC[C@@H]2C(C)(C)C#N)cc(C)c1Oc1cc(C)n[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5770083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZNWIGQWZUMRAV-FRPAHBMMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
5.24
ALogP
7
HBA
2
HBD
137.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.7
Ki 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.15 | 10.15 | 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 | = | 0.02 | nM | 10.7 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.07 | nM | 10.15 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
Data from ChEMBL 36 via Core Engine