Compound Detail
CHEMBL2035981
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C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL2035981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWAJYOYPXYSDHT-IOWSJCHKSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
3.95
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL4755 | Ki | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.104 | - | Macaca mulatta |
| Fu | 0.079 | - | Canis lupus familiaris |
| Fu | 0.106 | - | Homo sapiens |
| Fu | 0.061 | - | Rattus norvegicus |
| Fu | 0.104 | - | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.04 | nM | 10.4 | Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expresse... | 22607672 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.04 | nM | 10.4 | Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells | 24900761 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 3.4 | nM | 8.47 | Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs | 22607672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22607672 | 10.1016/j.bmcl.2012.04.105 | Plasma | 5 |
| 22607672 | 10.1016/j.bmcl.2012.04.105 | Calcitonin gene-related peptide type 1 receptor | 1 |
| 22607672 | 10.1016/j.bmcl.2012.04.105 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
| 24900761 | 10.1021/ml400199p | ADMET | 1 |
| 24900761 | 10.1021/ml400199p | Plasma | 1 |
| 24900761 | 10.1021/ml400199p | ATP-dependent translocase ABCB1 | 1 |
| 24900761 | 10.1021/ml400199p | Calcitonin gene-related peptide type 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine