Compound Detail
CHEMBL466555
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O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL466555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZNQLVLILPGVRT-WJOKGBTCSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
5.51
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Ki 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.08 | 6.57 | 84.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.55 | nM | 9.26 | Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells | 18665579 |
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells | 22732695 |
| Cytochrome P450 3A4 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in... | 18665579 |
| Cytochrome P450 3A4 | IC50 | = | 870.0 | nM | 6.06 | Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in... | 18665579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18665579 | 10.1021/jm800546t | Cytochrome P450 3A4 | 2 |
| 18665579 | 10.1021/jm800546t | Calcitonin gene-related peptide type 1 receptor | 1 |
| 18665579 | 10.1021/jm800546t | No relevant target | 1 |
| 22732695 | 10.1016/j.bmcl.2012.05.118 | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine