Compound Detail
CHEMBL2430173
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Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ncc(Br)[nH]2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL2430173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HILFOKSSVAIZEL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.5
MW (Da)
4.86
ALogP
4
HBA
4
HBD
122.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 7.4 | nM | 8.13 | Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells asse... | 23993336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Liver microsomes | 2 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Liver | 1 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine