Compound Detail
CHEMBL223156
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CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
Basic Information
| ChEMBL ID | CHEMBL223156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZGALMKCNIYKHV-AREMUKBSSA-N |
1
Targets
11
Activities
2
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
1.84
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.11
Ki 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.7 | 7.69 | 20.0 | 4 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.11 | 6.7543 | 78.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.85 | mL.min-1.kg-1 | Macaca mulatta |
| F | 36.0 | % | Rattus norvegicus |
| F | 83.0 | % | Canis lupus familiaris |
| F | 29.0 | % | Macaca mulatta |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Canis lupus familiaris |
| T1/2 | 9.6 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Rattus norvegicus | 4 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Canis familiaris | 4 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Rhesus monkey | 4 |
| 18947992 | 10.1016/j.bmcl.2008.10.019 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 19010673 | 10.1016/j.bmcl.2008.10.106 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 20299218 | 10.1016/j.bmcl.2010.02.086 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Calcitonin gene-related peptide type 1 receptor | 2 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | No relevant target | 1 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Caco-2 | 1 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Cytochrome P450 3A4 | 1 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Cytochrome P450 2C9 | 1 |
| 17027263 | 10.1016/j.bmcl.2006.09.045 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine