Compound Detail
CHEMBL4451231
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O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
Basic Information
| ChEMBL ID | CHEMBL4451231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLVMGNGXAWHZQW-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
5.27
ALogP
5
HBA
1
HBD
62.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.36 | 6.36 | 433.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.36 | 6.36 | 435.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.95 | 5.95 | 1115.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.75 | 4.75 | 17670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.102 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... | 30703658 |
| Sodium-dependent serotonin transporter | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60... | 30703658 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 435.0 | nM | 6.36 | Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29... | 30703658 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 433.0 | nM | 6.36 | Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ... | 30703658 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 1115.0 | nM | 5.95 | Displacement of [3H]-5-CT from recombinant human 5HT7 receptor expressed in HEK2... | 30703658 |
| D(2) dopamine receptor | Ki | = | 17670.0 | nM | 4.75 | Displacement of [3H]-raclopride from recombinant human D2 receptor expressed in ... | 30703658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30703658 | 10.1016/j.ejmech.2019.01.031 | Mus musculus | 11 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | ADMET | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | D(2) dopamine receptor | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | 5-hydroxytryptamine receptor 7 | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | 5-hydroxytryptamine receptor 6 | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | 5-hydroxytryptamine receptor 2A | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | Sodium-dependent serotonin transporter | 1 |
| 30703658 | 10.1016/j.ejmech.2019.01.031 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine