Compound Detail
CHEMBL454791
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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 | CHEMBL454791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMNFZCWXLBJTKN-WJOKGBTCSA-N |
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
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
IC50 4 meas. best 5.22
EC50 2 meas. best 10.77
Ki 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | EC50 | 10.77 | 10.77 | 0.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 10.3 | 10.3 | 0.1 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.22 | 4.83 | 6000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.01 | nM | 11.0 | Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells | 18665579 |
| Calcitonin gene-related peptide type 1 receptor | EC50 | = | 0.017 | nM | 10.77 | Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibiti... | 23402880 |
| Unchecked | EC50 | = | 0.05 | nM | 10.3 | Reversal of CGRP-induced dilation on human intracranial arteries | 23402880 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in... | 18665579 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate | 23402880 |
| Cytochrome P450 3A4 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in... | 18665579 |
| Cytochrome P450 3A4 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumari... | 23402880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Calcitonin gene-related peptide type 1 receptor | 3 |
| 18665579 | 10.1021/jm800546t | Cytochrome P450 3A4 | 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 |
| 18665579 | 10.1021/jm800546t | Cytochrome P450 1A2 | 1 |
| 18665579 | 10.1021/jm800546t | Cytochrome P450 2C19 | 1 |
| 18665579 | 10.1021/jm800546t | Cytochrome P450 2C9 | 1 |
| 18665579 | 10.1021/jm800546t | Cytochrome P450 2D6 | 1 |
| 23402880 | 10.1016/j.bmcl.2013.01.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine