Compound Detail
CHEMBL381585
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O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(O)nc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL381585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTYAISJWGQJWJI-HHHXNRCGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
726.5
MW (Da)
5.28
ALogP
7
HBA
3
HBD
114.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.12
Ki 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | IC50 | = | 75.0 | nM | 7.12 | Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells me... | 16527483 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 83.0 | nM | 7.08 | Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10... | 16527483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16527483 | 10.1016/j.bmcl.2006.02.051 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 2 |
Data from ChEMBL 36 via Core Engine