Compound Detail
CHEMBL375533
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CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4nccs4)c4ccccc43)cc1C2
Basic Information
| ChEMBL ID | CHEMBL375533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXMSIUHHVAMQCA-XMMPIXPASA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
1.91
ALogP
8
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 1 meas. best 7.62
Ki 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 8.7 | nM | 8.06 | Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 ... | 17027263 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of CGRP-induced cAMP production in E10 cells | 17027263 |
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 | 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 |
Data from ChEMBL 36 via Core Engine