Compound Detail
CHEMBL4470437
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O=c1c(-c2ccccc2F)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4470437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIUHBRWYHJOWBX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
5.29
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.06 | 7.06 | 87.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.49 | 6.49 | 325.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.99 | 5.99 | 1030.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.61 | 5.61 | 2431.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel... | 31325785 |
| Sodium-dependent serotonin transporter | Ki | = | 87.0 | nM | 7.06 | Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ... | 31325785 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 325.0 | nM | 6.49 | Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... | 31325785 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1030.0 | nM | 5.99 | Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubat... | 31325785 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 2431.0 | nM | 5.61 | Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incuba... | 31325785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31325785 | 10.1016/j.ejmech.2019.07.027 | Mus musculus | 12 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | Sodium-dependent serotonin transporter | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | 5-hydroxytryptamine receptor 2A | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | 5-hydroxytryptamine receptor 6 | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | 5-hydroxytryptamine receptor 7 | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | D(2) dopamine receptor | 1 |
| 31325785 | 10.1016/j.ejmech.2019.07.027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine