Compound Detail
CHEMBL3990832
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C[C@@H]1[C@H](c2cc(F)cc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3990832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVTQOOXOGJZWCA-CJFQSICBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
603.5
MW (Da)
3.95
ALogP
5
HBA
2
HBD
104.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.77 | 10.77 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.017 | nM | 10.77 | Receptor Functional Assay: Cells were resuspended in DMEM/F12 (Hyclone) suppleme... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.017 | nM | 10.77 | NATIVE RECEPTOR BINDING ASSA: The binding of 125I-CGRP to receptors in SK-N-MC c... | - |
Data from ChEMBL 36 via Core Engine