Compound Detail
CHEMBL454751
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL454751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWQDLKXMRMJIJF-WJOKGBTCSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
4.17
ALogP
5
HBA
3
HBD
116.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Ki 2 meas. best 9.64
EC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 9.64 | 9.615 | 0.2 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 4000.0 | 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 | = | 0.23 | nM | 9.64 | Binding affinity to CGRP receptor (unknown origin) | 23402880 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.26 | nM | 9.59 | Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells | 18665579 |
| Unchecked | EC50 | = | 1.2 | nM | 8.92 | Reversal of CGRP-induced dilation on human intracranial arteries | 23402880 |
| Cytochrome P450 3A4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in... | 18665579 |
| Cytochrome P450 3A4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate | 23402880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18665579 | 10.1021/jm800546t | Cytochrome P450 3A4 | 2 |
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Calcitonin gene-related peptide type 1 receptor | 2 |
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Cytochrome P450 3A4 | 2 |
| 18665579 | 10.1021/jm800546t | Calcitonin gene-related peptide type 1 receptor | 1 |
| 18665579 | 10.1021/jm800546t | No relevant target | 1 |
| 22727645 | 10.1016/j.bmcl.2012.05.074 | ADMET | 1 |
| 22727645 | 10.1016/j.bmcl.2012.05.074 | Callithrix jacchus | 1 |
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine