Compound Detail
CHEMBL2023191
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Cc1cc(CC(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c2cc(C(=O)N(C)C)cc(Cl)n2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL2023191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUCSRSSYJJNZFT-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.1
MW (Da)
4.42
ALogP
8
HBA
2
HBD
142.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.15
IC50 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.15 | 9.945 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.071 | nM | 10.15 | Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane aft... | 22429470 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.071 | nM | 10.15 | Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells | 24900474 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.18 | nM | 9.74 | 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 | 2 |
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Caco-2 | 1 |
| 22429470 | 10.1016/j.bmcl.2012.02.065 | Plasma | 1 |
| 24900474 | 10.1021/ml300021s | marmosets | 1 |
| 24900474 | 10.1021/ml300021s | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine