Compound Detail
CHEMBL3977466
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CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)c2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O
Basic Information
| ChEMBL ID | CHEMBL3977466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAZDMGGJAWEMTD-ZKUVRKPUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
3.62
ALogP
5
HBA
3
HBD
111.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.77 | 8.77 | 1.7 | 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 | = | 1.7 | nM | 8.77 | Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HE... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 1.7 | nM | 8.77 | Receptor Functional Assay: Cells were resuspended in DMEM/F12 (Hyclone) suppleme... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 1.7 | nM | 8.77 | NATIVE RECEPTOR BINDING ASSA: The binding of 125I-CGRP to receptors in SK-N-MC c... | - |
Data from ChEMBL 36 via Core Engine