Compound Detail
CHEMBL2035984
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O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)c(Cl)c(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
Basic Information
| ChEMBL ID | CHEMBL2035984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFEWOLIROHKSKX-IADCTJSHSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
3.82
ALogP
6
HBA
3
HBD
116.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL4755 | Ki | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0057 | - | 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 | = | 0.014 | nM | 10.85 | Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expresse... | 22607672 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 18.0 | nM | 7.75 | 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 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine