Compound Detail
CHEMBL3334623
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NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3334623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWPMKDORTALZSG-XZWHSSHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
856.6
MW (Da)
4.14
ALogP
10
HBA
4
HBD
179.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor | IC50 | = | 44.0 | nM | 7.36 | Antagonist activity against human CGRP receptor | 24960305 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human CLR/RAMP1 | 32058712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24960305 | 10.1021/jm500364u | Calcitonin gene-related peptide type 1 receptor | 1 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
Data from ChEMBL 36 via Core Engine