Compound Detail
CHEMBL199875
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COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Cl)cc4)cc3c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL199875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEFRGKGZIBGWEZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
480.0
MW (Da)
3.17
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.4 | 6.4 | 401.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.4 | 6.4 | 401.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 4.08 | nM | 8.39 | Binding affinity to adrenergic alpha-1 receptor | 16216506 |
| Adrenergic receptor alpha-1 | Ki | = | 4.08 | nM | 8.39 | Displacement of [3H]prazosin from alpha1-ARs in CRL:CD(SD)BR-COBS rat brain cort... | 21802308 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 401.3 | nM | 6.4 | Binding affinity to 5HT1A | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 401.3 | nM | 6.4 | Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippoca... | 21802308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Adrenergic receptor alpha-1 | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(1A) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(2) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Unchecked | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | Adrenergic receptor alpha-1 | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | 5-hydroxytryptamine receptor 1A | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine