Compound Detail
CHEMBL4166804
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CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL4166804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJPMIUWNSBWOKX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300883 |
| Active Moiety | CHEMBL4300883 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
533.1
MW (Da)
3.88
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.22 | 6.22 | 601.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes a... | 29425815 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 99.0 | nM | 7.0 | Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membra... | 29425815 |
| Adrenergic receptor alpha-1 | Ki | = | 530.0 | nM | 6.28 | Displacement of [3H]-prazosin from alpha1-adrenergic receptor in rat brain corte... | 29425815 |
| D(2) dopamine receptor | Ki | = | 601.0 | nM | 6.22 | Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... | 29425815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29425815 | 10.1016/j.ejmech.2018.01.093 | 5-hydroxytryptamine receptor 7 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Adrenergic receptor alpha-1 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | Adrenergic receptor alpha-2 | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | 5-hydroxytryptamine receptor 1A | 1 |
| 29425815 | 10.1016/j.ejmech.2018.01.093 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine