Compound Detail
CHEMBL4641806
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NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4641806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYOGCTPXYBIGHG-AJQTZOPKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
857.6
MW (Da)
3.95
ALogP
8
HBA
5
HBD
190.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | IC50 | 8.33 | 8.33 | 4.7 | 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 | = | 4.7 | nM | 8.33 | Inhibition of human CLR/RAMP1 | 32058712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
Data from ChEMBL 36 via Core Engine