Compound Detail
CHEMBL2023188
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Cc1cc(CC(OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL2023188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIMRLWDCZGGABN-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.1
MW (Da)
5.76
ALogP
6
HBA
2
HBD
124.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.55
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.55 | 9.51 | 0.3 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 8.48 | 8.48 | 3.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.5 | % | 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 | IC50 | = | 0.28 | nM | 9.55 | Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane aft... | 22429470 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.34 | nM | 9.47 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 22429470 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 3.3 | nM | 8.48 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 22429470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Caco-2 | 1 |
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Rattus norvegicus | 1 |
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine