Compound Detail
CHEMBL4649523
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O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4649523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBRFNJSXLBOYAO-GPOMZPHUSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
895.7
MW (Da)
4.67
ALogP
8
HBA
5
HBD
162.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 10.1 | 10.1 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.07943 | nM | 10.1 | Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf... | 32558564 |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.079 | nM | 10.1 | Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR an... | - |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.079 | nM | 10.1 | Radioligand binding assay: Radioligand binding assay. Human CGRP receptors expre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32558564 | 10.1021/acs.jmedchem.0c01003 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 2 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | No relevant target | 2 |
| 32558564 | 10.1021/acs.jmedchem.0c01003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine