Compound Detail
CHEMBL5828757
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Cc1cccc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5828757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHCOLCAUMRHKNE-RRPNLBNLSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.30
ALogP
5
HBA
2
HBD
119.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.44
Ki 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.44 | 9.44 | 0.4 | 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 | = | 0.02 | nM | 10.7 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.36 | nM | 9.44 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
Data from ChEMBL 36 via Core Engine