Compound Detail
CHEMBL2430167
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Cc1cc(Cn2ccnc2C(Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)cc(Cl)n1
Basic Information
| ChEMBL ID | CHEMBL2430167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPVMAWOPPJSTCZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.2
MW (Da)
5.98
ALogP
6
HBA
3
HBD
124.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 10.11 | 10.11 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.7 | uM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 0.078 | nM | 10.11 | Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells asse... | 23993336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Liver microsomes | 2 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Rattus norvegicus | 1 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | ADMET | 1 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Liver | 1 |
| 23993336 | 10.1016/j.bmcl.2013.08.031 | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine