Compound Detail
CHEMBL5996912
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Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3[C@@H]([C@H](C)N4CCCC4=O)CC[C@H]3c3cccc(Cl)c3)nc2C)c(=O)[nH]n1
Basic Information
| ChEMBL ID | CHEMBL5996912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFSGBWDZFHELGT-GRADPPADSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.1
MW (Da)
4.09
ALogP
7
HBA
2
HBD
137.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.3 | 10.3 | 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 | = | 0.04 | nM | 10.4 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.05 | nM | 10.3 | Determination of Binding Affinity for CGRP Receptor by Radioligand Binding Assay... | - |
Data from ChEMBL 36 via Core Engine