Compound Detail
CHEMBL3929072
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O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL3929072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLMBMWIBJWYEMS-HZWJCNPPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
4.42
ALogP
4
HBA
2
HBD
91.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.72 | 8.72 | 1.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 1.9 | nM | 8.72 | Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HE... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 1.9 | nM | 8.72 | Receptor Functional Assay: Cells were resuspended in DMEM/F12 (Hyclone) suppleme... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 1.9 | nM | 8.72 | NATIVE RECEPTOR BINDING ASSA: The binding of 125I-CGRP to receptors in SK-N-MC c... | - |
Data from ChEMBL 36 via Core Engine