Compound Detail
CHEMBL2336423
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Cc1cc(C[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
Basic Information
| ChEMBL ID | CHEMBL2336423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMNFZCWXLBJTKN-HKBQPEDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
4.48
ALogP
5
HBA
3
HBD
116.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 27.0 | nM | 7.57 | Binding affinity to CGRP receptor (unknown origin) | 23402880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine