Compound Detail
CHEMBL4644508
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CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4644508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNUFHZEIOFOEN-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.3
MW (Da)
4.81
ALogP
6
HBA
2
HBD
105.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 43.0 | % | Rattus norvegicus |
| F | 22.0 | % | Canis lupus familiaris |
| F | 19.0 | % | Macaca mulatta |
| Fu | 0.1 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | IC50 | = | 0.14 | nM | 9.85 | Inhibition of human CLR/RAMP1 | 32058712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058712 | 10.1021/acs.jmedchem.9b01810 | ADMET | 4 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
Data from ChEMBL 36 via Core Engine