Compound Detail
CHEMBL241117
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O=C1NCC(Cc2ccccc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL241117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKEVIWRLWQZPHU-ROPPNANJSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
2.21
ALogP
5
HBA
3
HBD
112.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.04
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 6.04 | 6.04 | 920.0 | 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 | = | 610.0 | nM | 6.21 | Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells | 17929795 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 920.0 | nM | 6.04 | Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP... | 17929795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17929795 | 10.1021/jm070668p | Calcitonin gene-related peptide type 1 receptor | 2 |
Data from ChEMBL 36 via Core Engine