Compound Detail
CHEMBL1242081
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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CC6)ncn4-5)CC3)cccc2n1
Basic Information
| ChEMBL ID | CHEMBL1242081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSRXZCMRRHEYBS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
3.88
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.4 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.03981 | nM | 10.4 | Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... | 20590088 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.1259 | nM | 9.9 | Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293... | 20590088 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.5012 | nM | 9.3 | Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... | 20590088 |
| Sodium-dependent serotonin transporter | Ki | = | 15.85 | nM | 7.8 | Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... | 20590088 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 630.96 | nM | 6.2 | Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay | 20590088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1A | 2 |
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1B | 2 |
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1D | 2 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 3A4 | 2 |
| 20590088 | 10.1021/jm100482n | Liver microsomes | 2 |
| 20590088 | 10.1021/jm100482n | Sodium-dependent serotonin transporter | 1 |
| 20590088 | 10.1021/jm100482n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2C9 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2C19 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 1A2 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine